(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C116H127Cl4FN20O7 — CID 158325059

IUPAC(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)(N)C[C@@H](C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.COc1ccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)cc1OC.COc1cccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)c1.N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)CC1
InChIInChI=1S/C31H36ClN5O3.C30H34ClN5O2.C29H31ClFN5O.C26H26ClN5O/c1-20(2)34-19-26(21-5-8-23(32)9-6-21)31(38)37-15-13-36(14-16-37)29-24-11-12-33-30(24)35-18-25(29)22-7-10-27(39-3)28(17-22)40-4;1-20(2)33-19-27(21-7-9-23(31)10-8-21)30(37)36-15-13-35(14-16-36)28-25-11-12-32-29(25)34-18-26(28)22-5-4-6-24(17-22)38-3;1-29(2,32)17-24(19-6-8-21(30)9-7-19)28(37)36-14-12-35(13-15-36)26-23-10-11-33-27(23)34-18-25(26)20-4-3-5-22(31)16-20;27-20-8-6-18(7-9-20)16-23(28)26(33)32-14-12-31(13-15-32)24-21-10-11-29-25(21)30-17-22(24)19-4-2-1-3-5-19/h5-12,17-18,20,26,34H,13-16,19H2,1-4H3,(H,33,35);4-12,17-18,20,27,33H,13-16,19H2,1-3H3,(H,32,34);3-11,16,18,24H,12-15,17,32H2,1-2H3,(H,33,34);1-11,17,23H,12-16,28H2,(H,29,30)/t26-;27-;24-;23-/m1111/s1
InChIKeyGPHPACNZQHTHRM-JCYGGQRMSA-N
MW2074.23 g/mol
LogP20.34
Rot. Bonds28

About (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 158325059) has the molecular formula C116H127Cl4FN20O7 and a molecular weight of 2074.23 g/mol. Its IUPAC name is (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID158325059
Molecular FormulaC116H127Cl4FN20O7
Molecular Weight2074.23 g/mol
Exact Mass2070.89
IUPAC Name(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)(N)C[C@@H](C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.COc1ccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)cc1OC.COc1cccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)c1.N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)CC1
InChIInChI=1S/C31H36ClN5O3.C30H34ClN5O2.C29H31ClFN5O.C26H26ClN5O/c1-20(2)34-19-26(21-5-8-23(32)9-6-21)31(38)37-15-13-36(14-16-37)29-24-11-12-33-30(24)35-18-25(29)22-7-10-27(39-3)28(17-22)40-4;1-20(2)33-19-27(21-7-9-23(31)10-8-21)30(37)36-15-13-35(14-16-36)28-25-11-12-32-29(25)34-18-26(28)22-5-4-6-24(17-22)38-3;1-29(2,32)17-24(19-6-8-21(30)9-7-19)28(37)36-14-12-35(13-15-36)26-23-10-11-33-27(23)34-18-25(26)20-4-3-5-22(31)16-20;27-20-8-6-18(7-9-20)16-23(28)26(33)32-14-12-31(13-15-32)24-21-10-11-29-25(21)30-17-22(24)19-4-2-1-3-5-19/h5-12,17-18,20,26,34H,13-16,19H2,1-4H3,(H,33,35);4-12,17-18,20,27,33H,13-16,19H2,1-3H3,(H,32,34);3-11,16,18,24H,12-15,17,32H2,1-2H3,(H,33,34);1-11,17,23H,12-16,28H2,(H,29,30)/t26-;27-;24-;23-/m1111/s1
InChIKeyGPHPACNZQHTHRM-JCYGGQRMSA-N
XLogP20.34
TPSA312.71 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002074.23
LogP ≤ 520.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one with MolForge

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Related Compounds

(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 44197576
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-N,2-dimethylbutanamide;molecular hydrogen
CID 157194428
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-N,2-dimethylbutanamide;molecular hydrogen
CID 157919230
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-N,2-dimethylbutanamide;molecular hydrogen
CID 158641232
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 159571937
2-[[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxynaphthalen-1-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 159743790
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 159773593
(3S)-3-(4-chlorophenyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one;1-[4-[5-(cyclopropylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-methylphenyl)propan-1-one;2-(4,4-difluorocyclohexyl)-1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[4-(1,1-difluoroethoxy)phenyl]-1-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 160250567
5-[(4-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine;N-[(3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine;N-[(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine;N-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-amine;N-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-6-amine;N-phenyl-1H-pyrrolo[2,3-b]pyridin-6-amine;1-[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)phenyl]propan-2-one;N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 160957852
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylbutanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-ethyl-N,2-dimethylbutanamide
CID 161777586
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6,7-dimethoxyquinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 162057664
5-[(4-chlorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine;5-[(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridine;bis(N-[(3-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine);bis(N-[(4-methoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine);N-phenyl-1H-pyrrolo[2,3-b]pyridin-6-amine;1-[3-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)phenyl]propan-2-one;N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine;5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrrolo[2,3-b]pyridine
CID 162113770

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 158325059) is (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)(N)C[C@@H](C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.COc1ccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)cc1OC.COc1cccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)c1.N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)CC1.
What is the InChIKey of (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is GPHPACNZQHTHRM-JCYGGQRMSA-N. The full InChI is InChI=1S/C31H36ClN5O3.C30H34ClN5O2.C29H31ClFN5O.C26H26ClN5O/c1-20(2)34-19-26(21-5-8-23(32)9-6-21)31(38)37-15-13-36(14-16-37)29-24-11-12-33-30(24)35-18-25(29)22-7-10-27(39-3)28(17-22)40-4;1-20(2)33-19-27(21-7-9-23(31)10-8-21)30(37)36-15-13-35(14-16-36)28-25-11-12-32-29(25)34-18-26(28)22-5-4-6-24(17-22)38-3;1-29(2,32)17-24(19-6-8-21(30)9-7-19)28(37)36-14-12-35(13-15-36)26-23-10-11-33-27(23)34-18-25(26)20-4-3-5-22(31)16-20;27-20-8-6-18(7-9-20)16-23(28)26(33)32-14-12-31(13-15-32)24-21-10-11-29-25(21)30-17-22(24)19-4-2-1-3-5-19/h5-12,17-18,20,26,34H,13-16,19H2,1-4H3,(H,33,35);4-12,17-18,20,27,33H,13-16,19H2,1-3H3,(H,32,34);3-11,16,18,24H,12-15,17,32H2,1-2H3,(H,33,34);1-11,17,23H,12-16,28H2,(H,29,30)/t26-;27-;24-;23-/m1111/s1.
What are the key properties of (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 2074.23 g/mol, XLogP of 20.34, 28 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 158325059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).