2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C117H123F15N40O5 — CID 159668288

IUPAC2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-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)C1CN(C(=O)[C@@H](C)O)C1.CC[C@@H](N)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.C[C@@H](N)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)CCN)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(NCCN2CCCC2)nc1
InChIInChI=1S/C26H26F3N9.C24H27F3N8O.2C23H25F3N8O.C21H20F3N7O2/c1-16(17-4-5-22(32-12-17)31-6-9-38-7-2-3-8-38)36-25-35-13-18(11-30)23(37-25)21-15-34-24-20(21)10-19(14-33-24)26(27,28)29;1-3-19(29)22(36)35-6-4-14(5-7-35)13(2)33-23-32-10-15(9-28)20(34-23)18-12-31-21-17(18)8-16(11-30-21)24(25,26)27;1-12(28)21(35)34-5-3-14(4-6-34)13(2)32-22-31-9-15(8-27)19(33-22)18-11-30-20-17(18)7-16(10-29-20)23(24,25)26;1-13(14-3-6-34(7-4-14)19(35)2-5-27)32-22-31-10-15(9-28)20(33-22)18-12-30-21-17(18)8-16(11-29-21)23(24,25)26;1-10(13-8-31(9-13)19(33)11(2)32)29-20-28-5-12(4-25)17(30-20)16-7-27-18-15(16)3-14(6-26-18)21(22,23)24/h4-5,10,12-16H,2-3,6-9H2,1H3,(H,31,32)(H,33,34)(H,35,36,37);8,10-14,19H,3-7,29H2,1-2H3,(H,30,31)(H,32,33,34);7,9-14H,3-6,28H2,1-2H3,(H,29,30)(H,31,32,33);8,10-14H,2-7,27H2,1H3,(H,29,30)(H,31,32,33);3,5-7,10-11,13,32H,8-9H2,1-2H3,(H,26,27)(H,28,29,30)/t16-;13-,19-;12-,13-;13-;10?,11-/m11111/s1
InChIKeyMTRSGFISFJRMRB-LGCWQEQDSA-N
MW2454.52 g/mol
LogP17.82
Rot. Bonds30

About 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 159668288) has the molecular formula C117H123F15N40O5 and a molecular weight of 2454.52 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID159668288
Molecular FormulaC117H123F15N40O5
Molecular Weight2454.52 g/mol
Exact Mass2453.04
IUPAC Name2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-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)C1CN(C(=O)[C@@H](C)O)C1.CC[C@@H](N)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.C[C@@H](N)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)CCN)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(NCCN2CCCC2)nc1
InChIInChI=1S/C26H26F3N9.C24H27F3N8O.2C23H25F3N8O.C21H20F3N7O2/c1-16(17-4-5-22(32-12-17)31-6-9-38-7-2-3-8-38)36-25-35-13-18(11-30)23(37-25)21-15-34-24-20(21)10-19(14-33-24)26(27,28)29;1-3-19(29)22(36)35-6-4-14(5-7-35)13(2)33-23-32-10-15(9-28)20(34-23)18-12-31-21-17(18)8-16(11-30-21)24(25,26)27;1-12(28)21(35)34-5-3-14(4-6-34)13(2)32-22-31-9-15(8-27)19(33-22)18-11-30-20-17(18)7-16(10-29-20)23(24,25)26;1-13(14-3-6-34(7-4-14)19(35)2-5-27)32-22-31-10-15(9-28)20(33-22)18-12-30-21-17(18)8-16(11-29-21)23(24,25)26;1-10(13-8-31(9-13)19(33)11(2)32)29-20-28-5-12(4-25)17(30-20)16-7-27-18-15(16)3-14(6-26-18)21(22,23)24/h4-5,10,12-16H,2-3,6-9H2,1H3,(H,31,32)(H,33,34)(H,35,36,37);8,10-14,19H,3-7,29H2,1-2H3,(H,30,31)(H,32,33,34);7,9-14H,3-6,28H2,1-2H3,(H,29,30)(H,31,32,33);8,10-14H,2-7,27H2,1H3,(H,29,30)(H,31,32,33);3,5-7,10-11,13,32H,8-9H2,1-2H3,(H,26,27)(H,28,29,30)/t16-;13-,19-;12-,13-;13-;10?,11-/m11111/s1
InChIKeyMTRSGFISFJRMRB-LGCWQEQDSA-N
XLogP17.82
TPSA659.09 Ų
H-Bond Donors15
H-Bond Acceptors36
Rotatable Bonds30
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002454.52
LogP ≤ 517.82
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1036

Analyze 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-[[(1R)-1-[1-[(2S)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414584
2-[[(1R)-1-[1-(3-amino-2-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414592
2-[[(1R)-1-[1-(3,3,3-trifluoro-2-hydroxypropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 90146473
(3S)-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-3-[5-[3-[7-[(1S,2R)-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethylcarbamoyl]cyclohexyl]pyrrolo[2,3-d]pyrimidin-2-yl]-5-fluoro-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxamide
CID 142463200
3-[(3R,5S)-3-[[1-[[(3R,5R)-1-(2-cyanoacetyl)-5-[[5-[2-(fluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-3-yl]methyl]-5-[2-(hydroxymethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 155258829
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
(2R)-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 157155035
(2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 157253615
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
(2R)-4,4-difluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]butanamide;N-ethyl-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]propanamide;(2R)-2-methyl-2-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 157340176
(2S)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
CID 157340675

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 159668288) is 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-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)C1CN(C(=O)[C@@H](C)O)C1.CC[C@@H](N)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.C[C@@H](N)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)CCN)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(NCCN2CCCC2)nc1.
What is the InChIKey of 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is MTRSGFISFJRMRB-LGCWQEQDSA-N. The full InChI is InChI=1S/C26H26F3N9.C24H27F3N8O.2C23H25F3N8O.C21H20F3N7O2/c1-16(17-4-5-22(32-12-17)31-6-9-38-7-2-3-8-38)36-25-35-13-18(11-30)23(37-25)21-15-34-24-20(21)10-19(14-33-24)26(27,28)29;1-3-19(29)22(36)35-6-4-14(5-7-35)13(2)33-23-32-10-15(9-28)20(34-23)18-12-31-21-17(18)8-16(11-30-21)24(25,26)27;1-12(28)21(35)34-5-3-14(4-6-34)13(2)32-22-31-9-15(8-27)19(33-22)18-11-30-20-17(18)7-16(10-29-20)23(24,25)26;1-13(14-3-6-34(7-4-14)19(35)2-5-27)32-22-31-10-15(9-28)20(33-22)18-12-30-21-17(18)8-16(11-29-21)23(24,25)26;1-10(13-8-31(9-13)19(33)11(2)32)29-20-28-5-12(4-25)17(30-20)16-7-27-18-15(16)3-14(6-26-18)21(22,23)24/h4-5,10,12-16H,2-3,6-9H2,1H3,(H,31,32)(H,33,34)(H,35,36,37);8,10-14,19H,3-7,29H2,1-2H3,(H,30,31)(H,32,33,34);7,9-14H,3-6,28H2,1-2H3,(H,29,30)(H,31,32,33);8,10-14H,2-7,27H2,1H3,(H,29,30)(H,31,32,33);3,5-7,10-11,13,32H,8-9H2,1-2H3,(H,26,27)(H,28,29,30)/t16-;13-,19-;12-,13-;13-;10?,11-/m11111/s1.
What are the key properties of 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2454.52 g/mol, XLogP of 17.82, 30 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[1-[(2R)-2-aminobutanoyl]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-aminopropanoyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[1-[(2R)-2-hydroxypropanoyl]azetidin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(2-pyrrolidin-1-ylethylamino)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159668288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).