(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide

C122H138Cl4N22O8 — CID 158878930

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3ccc(CO)cc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CC(N)=O)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CO)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CNC(=O)c1ccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/2C31H35ClN6O2.2C30H34ClN5O2/c1-20(2)35-19-27(22-8-10-24(32)11-9-22)31(40)38-16-14-37(15-17-38)28-25-12-13-34-29(25)36-18-26(28)21-4-6-23(7-5-21)30(39)33-3;1-20(2)35-19-27(22-6-8-24(32)9-7-22)31(40)38-14-12-37(13-15-38)29-25-10-11-34-30(25)36-18-26(29)23-5-3-4-21(16-23)17-28(33)39;1-20(2)33-18-27(23-7-9-24(31)10-8-23)30(38)36-15-13-35(14-16-36)28-25-11-12-32-29(25)34-17-26(28)22-5-3-21(19-37)4-6-22;1-20(2)33-18-27(22-6-8-24(31)9-7-22)30(38)36-14-12-35(13-15-36)28-25-10-11-32-29(25)34-17-26(28)23-5-3-4-21(16-23)19-37/h4-13,18,20,27,35H,14-17,19H2,1-3H3,(H,33,39)(H,34,36);3-11,16,18,20,27,35H,12-15,17,19H2,1-2H3,(H2,33,39)(H,34,36);3-12,17,20,27,33,37H,13-16,18-19H2,1-2H3,(H,32,34);3-11,16-17,20,27,33,37H,12-15,18-19H2,1-2H3,(H,32,34)/t4*27-/m1111/s1
InChIKeyJCUFOWQTALTKRL-JQGOSHGMSA-N
MW2182.40 g/mol
LogP18.63
Rot. Bonds33

About (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide

(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide (PubChem CID 158878930) has the molecular formula C122H138Cl4N22O8 and a molecular weight of 2182.40 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
PubChem CID158878930
Molecular FormulaC122H138Cl4N22O8
Molecular Weight2182.40 g/mol
Exact Mass2178.98
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3ccc(CO)cc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CC(N)=O)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CO)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CNC(=O)c1ccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/2C31H35ClN6O2.2C30H34ClN5O2/c1-20(2)35-19-27(22-8-10-24(32)11-9-22)31(40)38-16-14-37(15-17-38)28-25-12-13-34-29(25)36-18-26(28)21-4-6-23(7-5-21)30(39)33-3;1-20(2)35-19-27(22-6-8-24(32)9-7-22)31(40)38-14-12-37(13-15-38)29-25-10-11-34-30(25)36-18-26(29)23-5-3-4-21(16-23)17-28(33)39;1-20(2)33-18-27(23-7-9-24(31)10-8-23)30(38)36-15-13-35(14-16-36)28-25-11-12-32-29(25)34-17-26(28)22-5-3-21(19-37)4-6-22;1-20(2)33-18-27(22-6-8-24(31)9-7-22)30(38)36-14-12-35(13-15-36)28-25-10-11-32-29(25)34-17-26(28)23-5-3-4-21(16-23)19-37/h4-13,18,20,27,35H,14-17,19H2,1-3H3,(H,33,39)(H,34,36);3-11,16,18,20,27,35H,12-15,17,19H2,1-2H3,(H2,33,39)(H,34,36);3-12,17,20,27,33,37H,13-16,18-19H2,1-2H3,(H,32,34);3-11,16-17,20,27,33,37H,12-15,18-19H2,1-2H3,(H,32,34)/t4*27-/m1111/s1
InChIKeyJCUFOWQTALTKRL-JQGOSHGMSA-N
XLogP18.63
TPSA369.69 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002182.40
LogP ≤ 518.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Analyze (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide with MolForge

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Related Compounds

2-[4-[[6-[3,5-bis(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-ethylanilino]ethanol;6-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyrazin-8-amine;N-[4-[(6-naphthalen-2-ylimidazo[1,2-a]pyrazin-8-yl)amino]phenyl]acetamide;4-[8-(4-pyridin-2-ylpiperazin-1-yl)imidazo[1,2-a]pyrazin-6-yl]benzoic acid
CID 159239632
(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
4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[4-[(4,4,4-trifluoro-1-hydroxybutan-2-yl)amino]-1,3,5-triazin-2-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[4-(3,3,3-trifluoropropylamino)-1,3,5-triazin-2-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrole-2-carboxamide
CID 161523635
2-[3-chloro-5-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-4-(hydroxymethyl)-5-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 163392562
(2S)-2-(4-chlorophenyl)-1-[4-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 44197307
(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 44197308
(2S)-2-(4-chlorophenyl)-1-[4-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 68779870
2-(4-chlorophenyl)-1-[4-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 68779872
2-(4-chlorophenyl)-1-[4-[5-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 68779873
(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 68781862
2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 68781864
2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 68781865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide (CID 158878930) is (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide is CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3ccc(CO)cc3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CC(N)=O)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CC(C)NC[C@@H](C(=O)N1CCN(c2c(-c3cccc(CO)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1.CNC(=O)c1ccc(-c2cnc3[nH]ccc3c2N2CCN(C(=O)[C@H](CNC(C)C)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
The InChIKey is JCUFOWQTALTKRL-JQGOSHGMSA-N. The full InChI is InChI=1S/2C31H35ClN6O2.2C30H34ClN5O2/c1-20(2)35-19-27(22-8-10-24(32)11-9-22)31(40)38-16-14-37(15-17-38)28-25-12-13-34-29(25)36-18-26(28)21-4-6-23(7-5-21)30(39)33-3;1-20(2)35-19-27(22-6-8-24(32)9-7-22)31(40)38-14-12-37(13-15-38)29-25-10-11-34-30(25)36-18-26(29)23-5-3-4-21(16-23)17-28(33)39;1-20(2)33-18-27(23-7-9-24(31)10-8-23)30(38)36-15-13-35(14-16-36)28-25-11-12-32-29(25)34-17-26(28)22-5-3-21(19-37)4-6-22;1-20(2)33-18-27(22-6-8-24(31)9-7-22)30(38)36-14-12-35(13-15-36)28-25-10-11-32-29(25)34-17-26(28)23-5-3-4-21(16-23)19-37/h4-13,18,20,27,35H,14-17,19H2,1-3H3,(H,33,39)(H,34,36);3-11,16,18,20,27,35H,12-15,17,19H2,1-2H3,(H2,33,39)(H,34,36);3-12,17,20,27,33,37H,13-16,18-19H2,1-2H3,(H,32,34);3-11,16-17,20,27,33,37H,12-15,18-19H2,1-2H3,(H,32,34)/t4*27-/m1111/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide?
(2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide has a molecular weight of 2182.40 g/mol, XLogP of 18.63, 33 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-[5-[3-(hydroxymethyl)phenyl]-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-[4-(hydroxymethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;4-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide;2-[3-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide is sourced from PubChem (CID 158878930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).