(2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C117H113F15N40O4 — CID 162078658

IUPAC(2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CC(O)C1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(C2(O)CCN(C)CC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCNCC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1cnc(N[C@H]2CCN(C)C2)nc1.C[C@@H](O)C(=O)NC1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C26H25F3N8O.C24H23F3N10.C24H22F3N9.C24H26F3N7O2.C19H17F3N6O/c1-15(16-3-4-21(31-11-16)25(38)5-7-37(2)8-6-25)35-24-34-12-17(10-30)22(36-24)20-14-33-23-19(20)9-18(13-32-23)26(27,28)29;1-13(15-8-31-22(32-9-15)35-17-3-4-37(2)12-17)34-23-33-7-14(6-28)20(36-23)19-11-30-21-18(19)5-16(10-29-21)24(25,26)27;1-14(15-2-3-20(30-10-15)36-6-4-29-5-7-36)34-23-33-11-16(9-28)21(35-23)19-13-32-22-18(19)8-17(12-31-22)24(25,26)27;1-12(14-3-5-17(6-4-14)33-22(36)13(2)35)32-23-31-9-15(8-28)20(34-23)19-11-30-21-18(19)7-16(10-29-21)24(25,26)27;1-9(10-2-13(29)3-10)27-18-26-6-11(5-23)16(28-18)15-8-25-17-14(15)4-12(7-24-17)19(20,21)22/h3-4,9,11-15,38H,5-8H2,1-2H3,(H,32,33)(H,34,35,36);5,7-11,13,17H,3-4,12H2,1-2H3,(H,29,30)(H,31,32,35)(H,33,34,36);2-3,8,10-14,29H,4-7H2,1H3,(H,31,32)(H,33,34,35);7,9-14,17,35H,3-6H2,1-2H3,(H,29,30)(H,33,36)(H,31,32,34);4,6-10,13,29H,2-3H2,1H3,(H,24,25)(H,26,27,28)/t;13-,17+;14-;12-,13-,14?,17?;/m.111./s1
InChIKeyZCAUSSFBEAIIDE-HXHPPFJOSA-N
MW2428.44 g/mol
LogP19.52
Rot. Bonds26

About (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

(2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 162078658) has the molecular formula C117H113F15N40O4 and a molecular weight of 2428.44 g/mol. Its IUPAC name is (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID162078658
Molecular FormulaC117H113F15N40O4
Molecular Weight2428.44 g/mol
Exact Mass2426.96
IUPAC Name(2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CC(O)C1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(C2(O)CCN(C)CC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCNCC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1cnc(N[C@H]2CCN(C)C2)nc1.C[C@@H](O)C(=O)NC1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C26H25F3N8O.C24H23F3N10.C24H22F3N9.C24H26F3N7O2.C19H17F3N6O/c1-15(16-3-4-21(31-11-16)25(38)5-7-37(2)8-6-25)35-24-34-12-17(10-30)22(36-24)20-14-33-23-19(20)9-18(13-32-23)26(27,28)29;1-13(15-8-31-22(32-9-15)35-17-3-4-37(2)12-17)34-23-33-7-14(6-28)20(36-23)19-11-30-21-18(19)5-16(10-29-21)24(25,26)27;1-14(15-2-3-20(30-10-15)36-6-4-29-5-7-36)34-23-33-11-16(9-28)21(35-23)19-13-32-22-18(19)8-17(12-31-22)24(25,26)27;1-12(14-3-5-17(6-4-14)33-22(36)13(2)35)32-23-31-9-15(8-28)20(34-23)19-11-30-21-18(19)7-16(10-29-21)24(25,26)27;1-9(10-2-13(29)3-10)27-18-26-6-11(5-23)16(28-18)15-8-25-17-14(15)4-12(7-24-17)19(20,21)22/h3-4,9,11-15,38H,5-8H2,1-2H3,(H,32,33)(H,34,35,36);5,7-11,13,17H,3-4,12H2,1-2H3,(H,29,30)(H,31,32,35)(H,33,34,36);2-3,8,10-14,29H,4-7H2,1H3,(H,31,32)(H,33,34,35);7,9-14,17,35H,3-6H2,1-2H3,(H,29,30)(H,33,36)(H,31,32,34);4,6-10,13,29H,2-3H2,1H3,(H,24,25)(H,26,27,28)/t;13-,17+;14-;12-,13-,14?,17?;/m.111./s1
InChIKeyZCAUSSFBEAIIDE-HXHPPFJOSA-N
XLogP19.52
TPSA626.53 Ų
H-Bond Donors16
H-Bond Acceptors38
Rotatable Bonds26
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002428.44
LogP ≤ 519.52
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1038

Analyze (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide);2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157116484
2-[[(2R)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-ethylpiperidin-4-yl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R,3S)-3-(hydroxymethyl)cyclopentyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-1-hydroxy-4-methylhexan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157122315
2-[[(2R,3S)-1,3-dihydroxybutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-hydroxybutylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-hydroxycyclohexyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-hydroxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-2-hydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(6-oxo-1H-pyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157269612
2-[[(1R)-1-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;bis(N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]acetamide);N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157310987
2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]phenyl]acetamide;2-(2-morpholin-4-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-morpholin-4-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2-piperidin-2-ylethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157469476
2-[[(1R)-1-[1-[(2S)-2-amino-3-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-amino-3-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(cyanomethyl)-4-fluoropiperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[4-fluoro-1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(pyrrolidine-2-carbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157691360
N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxyacetamide;2-[[(1R)-1-[1-(2-hydroxyacetyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(3-methylidenecyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157782086
2-[1-(1-acetylpiperidin-4-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[2-hydroxy-1-(oxolan-3-yl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157824166
4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;2-amino-4-[5-(3-hydroxy-3-methylbut-1-ynyl)-1-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-c]pyridin-3-yl]pyrimidine-5-carbonitrile;4-[3-(2-aminopyrimidin-4-yl)-1-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-hydroxy-N,N,2-trimethylbut-3-ynamide;4-[3-(2-aminopyrimidin-4-yl)-1-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-c]pyridin-5-yl]-2-pyridin-2-ylbut-3-yn-2-ol;1-[3-(2-aminopyrimidin-4-yl)-5-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-c]pyridin-1-yl]-2-methylpropan-2-ol;4-[5-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]-7H-cyclopenta[c]pyridin-3-yl]-2-methylbut-3-yn-2-ol
CID 157869308
2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetamide;2-[[(1R)-1-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-(2-hydroxy-2-methylpropanoyl)azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157909099
2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetamide;2-[[(1R)-1-[1-[(2S)-2-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 158206631
2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 158704029

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 162078658) is (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CC(O)C1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(C2(O)CCN(C)CC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCNCC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1cnc(N[C@H]2CCN(C)C2)nc1.C[C@@H](O)C(=O)NC1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.
What is the InChIKey of (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is ZCAUSSFBEAIIDE-HXHPPFJOSA-N. The full InChI is InChI=1S/C26H25F3N8O.C24H23F3N10.C24H22F3N9.C24H26F3N7O2.C19H17F3N6O/c1-15(16-3-4-21(31-11-16)25(38)5-7-37(2)8-6-25)35-24-34-12-17(10-30)22(36-24)20-14-33-23-19(20)9-18(13-32-23)26(27,28)29;1-13(15-8-31-22(32-9-15)35-17-3-4-37(2)12-17)34-23-33-7-14(6-28)20(36-23)19-11-30-21-18(19)5-16(10-29-21)24(25,26)27;1-14(15-2-3-20(30-10-15)36-6-4-29-5-7-36)34-23-33-11-16(9-28)21(35-23)19-13-32-22-18(19)8-17(12-31-22)24(25,26)27;1-12(14-3-5-17(6-4-14)33-22(36)13(2)35)32-23-31-9-15(8-28)20(34-23)19-11-30-21-18(19)7-16(10-29-21)24(25,26)27;1-9(10-2-13(29)3-10)27-18-26-6-11(5-23)16(28-18)15-8-25-17-14(15)4-12(7-24-17)19(20,21)22/h3-4,9,11-15,38H,5-8H2,1-2H3,(H,32,33)(H,34,35,36);5,7-11,13,17H,3-4,12H2,1-2H3,(H,29,30)(H,31,32,35)(H,33,34,36);2-3,8,10-14,29H,4-7H2,1H3,(H,31,32)(H,33,34,35);7,9-14,17,35H,3-6H2,1-2H3,(H,29,30)(H,33,36)(H,31,32,34);4,6-10,13,29H,2-3H2,1H3,(H,24,25)(H,26,27,28)/t;13-,17+;14-;12-,13-,14?,17?;/m.111./s1.
What are the key properties of (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
(2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2428.44 g/mol, XLogP of 19.52, 26 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]cyclohexyl]-2-hydroxypropanamide;2-[1-(3-hydroxycyclobutyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[2-[[(3S)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(6-piperazin-1-yl-3-pyridinyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 162078658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).