N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C100H88F12N30O3 — CID 160897213

IUPACN-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCCC(=O)Nc1ccc([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)c1ccc(N2CCCC2=O)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C)CC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O[C@H]2CCN(C)C2)cc1
InChIInChI=1S/C26H24F3N7O.C25H24F3N9.C25H20F3N7O.C24H20F3N7O/c1-15(16-3-5-19(6-4-16)37-20-7-8-36(2)14-20)34-25-33-11-17(10-30)23(35-25)22-13-32-24-21(22)9-18(12-31-24)26(27,28)29;1-15(16-3-4-21(30-11-16)37-7-5-36(2)6-8-37)34-24-33-12-17(10-29)22(35-24)20-14-32-23-19(20)9-18(13-31-23)25(26,27)28;1-14(15-4-6-18(7-5-15)35-8-2-3-21(35)36)33-24-32-11-16(10-29)22(34-24)20-13-31-23-19(20)9-17(12-30-23)25(26,27)28;1-3-20(35)33-17-6-4-14(5-7-17)13(2)32-23-31-10-15(9-28)21(34-23)19-12-30-22-18(19)8-16(11-29-22)24(25,26)27/h3-6,9,11-13,15,20H,7-8,14H2,1-2H3,(H,31,32)(H,33,34,35);3-4,9,11-15H,5-8H2,1-2H3,(H,31,32)(H,33,34,35);4-7,9,11-14H,2-3,8H2,1H3,(H,30,31)(H,32,33,34);4-8,10-13H,3H2,1-2H3,(H,29,30)(H,33,35)(H,31,32,34)/t15-,20+;15-;14-;13-/m1111/s1
InChIKeySPAMQMZMQAGXBT-VQNRFDEHSA-N
MW1985.99 g/mol
LogP20.04
Rot. Bonds22

About N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 160897213) has the molecular formula C100H88F12N30O3 and a molecular weight of 1985.99 g/mol. Its IUPAC name is N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound NameN-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID160897213
Molecular FormulaC100H88F12N30O3
Molecular Weight1985.99 g/mol
Exact Mass1984.75
IUPAC NameN-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCCC(=O)Nc1ccc([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)c1ccc(N2CCCC2=O)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C)CC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O[C@H]2CCN(C)C2)cc1
InChIInChI=1S/C26H24F3N7O.C25H24F3N9.C25H20F3N7O.C24H20F3N7O/c1-15(16-3-5-19(6-4-16)37-20-7-8-36(2)14-20)34-25-33-11-17(10-30)23(35-25)22-13-32-24-21(22)9-18(12-31-24)26(27,28)29;1-15(16-3-4-21(30-11-16)37-7-5-36(2)6-8-37)34-24-33-12-17(10-29)22(35-24)20-14-32-23-19(20)9-18(13-31-23)25(26,27)28;1-14(15-4-6-18(7-5-15)35-8-2-3-21(35)36)33-24-32-11-16(10-29)22(34-24)20-13-31-23-19(20)9-17(12-30-23)25(26,27)28;1-3-20(35)33-17-6-4-14(5-7-17)13(2)32-23-31-10-15(9-28)21(34-23)19-12-30-22-18(19)8-16(11-29-22)24(25,26)27/h3-6,9,11-13,15,20H,7-8,14H2,1-2H3,(H,31,32)(H,33,34,35);3-4,9,11-15H,5-8H2,1-2H3,(H,31,32)(H,33,34,35);4-7,9,11-14H,2-3,8H2,1H3,(H,30,31)(H,32,33,34);4-8,10-13H,3H2,1-2H3,(H,29,30)(H,33,35)(H,31,32,34)/t15-,20+;15-;14-;13-/m1111/s1
InChIKeySPAMQMZMQAGXBT-VQNRFDEHSA-N
XLogP20.04
TPSA442.37 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001985.99
LogP ≤ 520.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]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-[4-[7-[5-[(5S)-5-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-[5-[3-[[7-(5-methyl-1H-indol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-1-morpholin-4-ylpropyl]-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethoxy)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 132163432
N-[4-[4-amino-5-[4-[4-[[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-1-prop-2-enoylpyrrolidin-3-yl]methoxy]-5-fluoropyrimidin-2-yl]oxy-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309921
3-[4-(3,4-dimethylpyrrolidin-1-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-(phenoxymethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-(3-phenylpyrrolidin-1-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;1-[[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one
CID 157242551
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-[3-[4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 157441704
1-[2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[4-(trifluoromethyl)-3-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[7-(5-methyl-1H-indol-4-yl)-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 157692204
CID 157764654
CID 157764654
2-[[(1R)-2-bicyclo[2.2.1]heptanyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(ethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(1-methylpiperidin-4-yl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(pyridin-2-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 158119132
2-anilino-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;tert-butyl 4-[[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate;2-(cyclohexylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2-phenylcyclopropyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 158227531
N-[[2-(2-aminoprop-2-enyl)pyrimidin-5-yl]methyl]-5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;4-[2-[6-[2-[4-(1,1-difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]ethyl]benzonitrile;5-fluoro-6-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[(6-methyl-3-pyridinyl)methyl]pyrimidin-4-amine;5-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-amine;3-[5-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]oxymethyl]pyrimidin-2-yl]prop-1-en-2-amine
CID 158299826
2-[3-(1,1-difluoroethyl)phenyl]-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;2-(3-ethoxyphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;3-(4-methylphenyl)-1-[4-(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;3-(4-methylphenyl)-1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 158454169
12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[1-(2-methoxyethyl)piperidin-4-yl]oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-propan-2-ylpiperidin-4-yl)oxy-12-pyridin-4-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;12-pyridin-4-yl-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 158486107

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 160897213) is N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CCC(=O)Nc1ccc([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)c1ccc(N2CCCC2=O)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCN(C)CC2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O[C@H]2CCN(C)C2)cc1.
What is the InChIKey of N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is SPAMQMZMQAGXBT-VQNRFDEHSA-N. The full InChI is InChI=1S/C26H24F3N7O.C25H24F3N9.C25H20F3N7O.C24H20F3N7O/c1-15(16-3-5-19(6-4-16)37-20-7-8-36(2)14-20)34-25-33-11-17(10-30)23(35-25)22-13-32-24-21(22)9-18(12-31-24)26(27,28)29;1-15(16-3-4-21(30-11-16)37-7-5-36(2)6-8-37)34-24-33-12-17(10-29)22(35-24)20-14-32-23-19(20)9-18(13-31-23)25(26,27)28;1-14(15-4-6-18(7-5-15)35-8-2-3-21(35)36)33-24-32-11-16(10-29)22(34-24)20-13-31-23-19(20)9-17(12-30-23)25(26,27)28;1-3-20(35)33-17-6-4-14(5-7-17)13(2)32-23-31-10-15(9-28)21(34-23)19-12-30-22-18(19)8-16(11-29-22)24(25,26)27/h3-6,9,11-13,15,20H,7-8,14H2,1-2H3,(H,31,32)(H,33,34,35);3-4,9,11-15H,5-8H2,1-2H3,(H,31,32)(H,33,34,35);4-7,9,11-14H,2-3,8H2,1H3,(H,30,31)(H,32,33,34);4-8,10-13H,3H2,1-2H3,(H,29,30)(H,33,35)(H,31,32,34)/t15-,20+;15-;14-;13-/m1111/s1.
What are the key properties of N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 1985.99 g/mol, XLogP of 20.04, 22 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]propanamide;2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 160897213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).