(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

C114H127Cl4F2N23O6 — CID 159220672

IUPAC(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESCC(=O)Nc1c[nH]c2nccc(N3CCN(C(=O)[C@H](CNC(C)C)c4ccc(Cl)cc4)CC3)c12.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3ccccc3F)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2ccnc3[nH]cc(NC(=O)c4cccnc4)c23)CC1)c1ccc(Cl)cc1.CC1(C)CC[C@@H]([C@@H](C(=O)N2CCN(c3c(-c4ccccc4)cnc4[nH]ccc34)CC2)c2ccc(Cl)c(F)c2)N1
InChIInChI=1S/C31H33ClFN5O.C29H31ClFN5O.C29H32ClN7O2.C25H31ClN6O2/c1-31(2)12-10-26(36-31)27(21-8-9-24(32)25(33)18-21)30(39)38-16-14-37(15-17-38)28-22-11-13-34-29(22)35-19-23(28)20-6-4-3-5-7-20;1-19(2)33-17-24(20-7-9-21(30)10-8-20)29(37)36-15-13-35(14-16-36)27-23-11-12-32-28(23)34-18-25(27)22-5-3-4-6-26(22)31;1-19(2)33-17-23(20-5-7-22(30)8-6-20)29(39)37-14-12-36(13-15-37)25-9-11-32-27-26(25)24(18-34-27)35-28(38)21-4-3-10-31-16-21;1-16(2)28-14-20(18-4-6-19(26)7-5-18)25(34)32-12-10-31(11-13-32)22-8-9-27-24-23(22)21(15-29-24)30-17(3)33/h3-9,11,13,18-19,26-27,36H,10,12,14-17H2,1-2H3,(H,34,35);3-12,18-19,24,33H,13-17H2,1-2H3,(H,32,34);3-11,16,18-19,23,33H,12-15,17H2,1-2H3,(H,32,34)(H,35,38);4-9,15-16,20,28H,10-14H2,1-3H3,(H,27,29)(H,30,33)/t26-,27-;24-;23-;20-/m0111/s1
InChIKeyKRQHOMBNWJXYLL-VDBDULGISA-N
MW2095.23 g/mol
LogP19.34
Rot. Bonds27

About (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (PubChem CID 159220672) has the molecular formula C114H127Cl4F2N23O6 and a molecular weight of 2095.23 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
PubChem CID159220672
Molecular FormulaC114H127Cl4F2N23O6
Molecular Weight2095.23 g/mol
Exact Mass2091.91
IUPAC Name(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESCC(=O)Nc1c[nH]c2nccc(N3CCN(C(=O)[C@H](CNC(C)C)c4ccc(Cl)cc4)CC3)c12.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3ccccc3F)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2ccnc3[nH]cc(NC(=O)c4cccnc4)c23)CC1)c1ccc(Cl)cc1.CC1(C)CC[C@@H]([C@@H](C(=O)N2CCN(c3c(-c4ccccc4)cnc4[nH]ccc34)CC2)c2ccc(Cl)c(F)c2)N1
InChIInChI=1S/C31H33ClFN5O.C29H31ClFN5O.C29H32ClN7O2.C25H31ClN6O2/c1-31(2)12-10-26(36-31)27(21-8-9-24(32)25(33)18-21)30(39)38-16-14-37(15-17-38)28-22-11-13-34-29(22)35-19-23(28)20-6-4-3-5-7-20;1-19(2)33-17-24(20-7-9-21(30)10-8-20)29(37)36-15-13-35(14-16-36)27-23-11-12-32-28(23)34-18-25(27)22-5-3-4-6-26(22)31;1-19(2)33-17-23(20-5-7-22(30)8-6-20)29(39)37-14-12-36(13-15-37)25-9-11-32-27-26(25)24(18-34-27)35-28(38)21-4-3-10-31-16-21;1-16(2)28-14-20(18-4-6-19(26)7-5-18)25(34)32-12-10-31(11-13-32)22-8-9-27-24-23(22)21(15-29-24)30-17(3)33/h3-9,11,13,18-19,26-27,36H,10,12,14-17H2,1-2H3,(H,34,35);3-12,18-19,24,33H,13-17H2,1-2H3,(H,32,34);3-11,16,18-19,23,33H,12-15,17H2,1-2H3,(H,32,34)(H,35,38);4-9,15-16,20,28H,10-14H2,1-3H3,(H,27,29)(H,30,33)/t26-,27-;24-;23-;20-/m0111/s1
InChIKeyKRQHOMBNWJXYLL-VDBDULGISA-N
XLogP19.34
TPSA328.13 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002095.23
LogP ≤ 519.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Analyze (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

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2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-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-methyl-N-(2,2,2-trifluoroethyl)propanamide
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2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
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4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine;4-fluoro-7-hydroxy-N-piperidin-4-ylpyrrolo[2,3-b]pyridine-3-carboxamide;7-hydroxy-4-(4-piperazin-1-ylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine
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(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
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2-(13-Cyclohexyl-10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-11-yl)acetonitrile;13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;13-cyclohexyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione;2-[[4-(10,12-dioxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;13-[4-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
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(3S,4R)-1-[2-[(2S)-1-(3,6-dichloropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2,4-difluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3,4-difluoro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4,5-difluoro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(1H-indole-7-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (CID 159220672) is (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is CC(=O)Nc1c[nH]c2nccc(N3CCN(C(=O)[C@H](CNC(C)C)c4ccc(Cl)cc4)CC3)c12.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3ccccc3F)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2ccnc3[nH]cc(NC(=O)c4cccnc4)c23)CC1)c1ccc(Cl)cc1.CC1(C)CC[C@@H]([C@@H](C(=O)N2CCN(c3c(-c4ccccc4)cnc4[nH]ccc34)CC2)c2ccc(Cl)c(F)c2)N1.
What is the InChIKey of (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The InChIKey is KRQHOMBNWJXYLL-VDBDULGISA-N. The full InChI is InChI=1S/C31H33ClFN5O.C29H31ClFN5O.C29H32ClN7O2.C25H31ClN6O2/c1-31(2)12-10-26(36-31)27(21-8-9-24(32)25(33)18-21)30(39)38-16-14-37(15-17-38)28-22-11-13-34-29(22)35-19-23(28)20-6-4-3-5-7-20;1-19(2)33-17-24(20-7-9-21(30)10-8-20)29(37)36-15-13-35(14-16-36)27-23-11-12-32-28(23)34-18-25(27)22-5-3-4-6-26(22)31;1-19(2)33-17-23(20-5-7-22(30)8-6-20)29(39)37-14-12-36(13-15-37)25-9-11-32-27-26(25)24(18-34-27)35-28(38)21-4-3-10-31-16-21;1-16(2)28-14-20(18-4-6-19(26)7-5-18)25(34)32-12-10-31(11-13-32)22-8-9-27-24-23(22)21(15-29-24)30-17(3)33/h3-9,11,13,18-19,26-27,36H,10,12,14-17H2,1-2H3,(H,34,35);3-12,18-19,24,33H,13-17H2,1-2H3,(H,32,34);3-11,16,18-19,23,33H,12-15,17H2,1-2H3,(H,32,34)(H,35,38);4-9,15-16,20,28H,10-14H2,1-3H3,(H,27,29)(H,30,33)/t26-,27-;24-;23-;20-/m0111/s1.
What are the key properties of (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide has a molecular weight of 2095.23 g/mol, XLogP of 19.34, 27 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethanone;(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide;N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 159220672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).