(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one

C121H132Cl5F3N22O4 — CID 160731428

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C#N)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(F)(F)F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CN(C)C)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(Cl)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C32H39ClN6O.C30H31ClF3N5O.C30H31ClN6O.C29H31Cl2N5O/c1-22(2)35-20-29(24-8-10-26(33)11-9-24)32(40)39-16-14-38(15-17-39)30-27-12-13-34-31(27)36-19-28(30)25-7-5-6-23(18-25)21-37(3)4;1-19(2)36-18-26(20-6-8-23(31)9-7-20)29(40)39-14-12-38(13-15-39)27-24-10-11-35-28(24)37-17-25(27)21-4-3-5-22(16-21)30(32,33)34;1-20(2)34-19-27(22-6-8-24(31)9-7-22)30(38)37-14-12-36(13-15-37)28-25-10-11-33-29(25)35-18-26(28)23-5-3-4-21(16-23)17-32;1-19(2)33-18-26(20-6-8-22(30)9-7-20)29(37)36-14-12-35(13-15-36)27-24-10-11-32-28(24)34-17-25(27)21-4-3-5-23(31)16-21/h5-13,18-19,22,29,35H,14-17,20-21H2,1-4H3,(H,34,36);3-11,16-17,19,26,36H,12-15,18H2,1-2H3,(H,35,37);3-11,16,18,20,27,34H,12-15,19H2,1-2H3,(H,33,35);3-11,16-17,19,26,33H,12-15,18H2,1-2H3,(H,32,34)/t29-;26-;27-;26-/m1111/s1
InChIKeyRUJXWRMGMCRZAB-RBWKFPMPSA-N
MW2192.80 g/mol
LogP22.86
Rot. Bonds30

About (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one

(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 160731428) has the molecular formula C121H132Cl5F3N22O4 and a molecular weight of 2192.80 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID160731428
Molecular FormulaC121H132Cl5F3N22O4
Molecular Weight2192.80 g/mol
Exact Mass2188.92
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C#N)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(F)(F)F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CN(C)C)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(Cl)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C32H39ClN6O.C30H31ClF3N5O.C30H31ClN6O.C29H31Cl2N5O/c1-22(2)35-20-29(24-8-10-26(33)11-9-24)32(40)39-16-14-38(15-17-39)30-27-12-13-34-31(27)36-19-28(30)25-7-5-6-23(18-25)21-37(3)4;1-19(2)36-18-26(20-6-8-23(31)9-7-20)29(40)39-14-12-38(13-15-39)27-24-10-11-35-28(24)37-17-25(27)21-4-3-5-22(16-21)30(32,33)34;1-20(2)34-19-27(22-6-8-24(31)9-7-22)30(38)37-14-12-36(13-15-37)28-25-10-11-33-29(25)35-18-26(28)23-5-3-4-21(16-23)17-32;1-19(2)33-18-26(20-6-8-22(30)9-7-20)29(37)36-14-12-35(13-15-36)27-24-10-11-32-28(24)34-17-25(27)21-4-3-5-23(31)16-21/h5-13,18-19,22,29,35H,14-17,20-21H2,1-4H3,(H,34,36);3-11,16-17,19,26,36H,12-15,18H2,1-2H3,(H,35,37);3-11,16,18,20,27,34H,12-15,19H2,1-2H3,(H,33,35);3-11,16-17,19,26,33H,12-15,18H2,1-2H3,(H,32,34)/t29-;26-;27-;26-/m1111/s1
InChIKeyRUJXWRMGMCRZAB-RBWKFPMPSA-N
XLogP22.86
TPSA284.07 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002192.80
LogP ≤ 522.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
CID 44197442
2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
CID 74948554
(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 87572479
2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 87572480
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3,3-dimethylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-1-N,1-N-dimethyl-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 157087185
(2S,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 157184297
N-[(3S)-1-(12-chloro-4-cyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-yl)pyrrolidin-3-yl]-2-methylpropanamide;12-chloro-13-[(3S)-3-(2,2-difluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;12-chloro-13-[(3S)-3-(2-fluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile;13-[(3S)-3-(2,2,2-trifluoroethylamino)pyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 157250251
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-3-methylbutanamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide;methyl (3S)-4-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-(2,2,2-trifluoroethylcarbamoyl)piperazine-1-carboxylate
CID 157316935
(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-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-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,5R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-5-cyano-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 157333719
1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-cyclopropyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide;molecular hydrogen
CID 157337889
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-propylpyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(3,3,3-trifluoropropyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-propylbutanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-propylpyrrolidine-2-carboxamide;molecular hydrogen
CID 157475928
(2S,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 157490752

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one (CID 160731428) is (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one is CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C#N)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(C(F)(F)F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CN(C)C)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(Cl)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is RUJXWRMGMCRZAB-RBWKFPMPSA-N. The full InChI is InChI=1S/C32H39ClN6O.C30H31ClF3N5O.C30H31ClN6O.C29H31Cl2N5O/c1-22(2)35-20-29(24-8-10-26(33)11-9-24)32(40)39-16-14-38(15-17-39)30-27-12-13-34-31(27)36-19-28(30)25-7-5-6-23(18-25)21-37(3)4;1-19(2)36-18-26(20-6-8-23(31)9-7-20)29(40)39-14-12-38(13-15-39)27-24-10-11-35-28(24)37-17-25(27)21-4-3-5-22(16-21)30(32,33)34;1-20(2)34-19-27(22-6-8-24(31)9-7-22)30(38)37-14-12-36(13-15-37)28-25-10-11-33-29(25)35-18-26(28)23-5-3-4-21(16-23)17-32;1-19(2)33-18-26(20-6-8-22(30)9-7-20)29(37)36-14-12-35(13-15-36)27-24-10-11-32-28(24)34-17-25(27)21-4-3-5-23(31)16-21/h5-13,18-19,22,29,35H,14-17,20-21H2,1-4H3,(H,34,36);3-11,16-17,19,26,36H,12-15,18H2,1-2H3,(H,35,37);3-11,16,18,20,27,34H,12-15,19H2,1-2H3,(H,33,35);3-11,16-17,19,26,33H,12-15,18H2,1-2H3,(H,32,34)/t29-;26-;27-;26-/m1111/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 2192.80 g/mol, XLogP of 22.86, 30 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-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-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]benzonitrile;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 160731428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).