2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid

C39H41Cl2N7O4 — CID 162476700

IUPAC2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc5c4N=C(CN4CCC(CC(=O)O)C4)C5)c3Cl)c2Cl)cc(C)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H41Cl2N7O4/c1-22-15-32(47-39(52-2)30(22)19-42-18-25-9-10-33(49)44-25)29-7-3-5-27(35(29)40)28-6-4-8-31(36(28)41)46-38-37-24(11-13-43-38)17-26(45-37)21-48-14-12-23(20-48)16-34(50)51/h3-8,11,13,15,23,25,42H,9-10,12,14,16-21H2,1-2H3,(H,43,46)(H,44,49)(H,50,51)/t23?,25-/m0/s1
InChIKeyLTDQXVDXMPBCJQ-YNMFNDETSA-N
MW742.71 g/mol
LogP6.97
Rot. Bonds13

About 2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid

2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid (PubChem CID 162476700) has the molecular formula C39H41Cl2N7O4 and a molecular weight of 742.71 g/mol. Its IUPAC name is 2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid
PubChem CID162476700
Molecular FormulaC39H41Cl2N7O4
Molecular Weight742.71 g/mol
Exact Mass741.26
IUPAC Name2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc5c4N=C(CN4CCC(CC(=O)O)C4)C5)c3Cl)c2Cl)cc(C)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C39H41Cl2N7O4/c1-22-15-32(47-39(52-2)30(22)19-42-18-25-9-10-33(49)44-25)29-7-3-5-27(35(29)40)28-6-4-8-31(36(28)41)46-38-37-24(11-13-43-38)17-26(45-37)21-48-14-12-23(20-48)16-34(50)51/h3-8,11,13,15,23,25,42H,9-10,12,14,16-21H2,1-2H3,(H,43,46)(H,44,49)(H,50,51)/t23?,25-/m0/s1
InChIKeyLTDQXVDXMPBCJQ-YNMFNDETSA-N
XLogP6.97
TPSA141.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.71
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid 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

2-[[4-[2-chloro-3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methylamino]acetic acid;2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid;1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid;2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]acetic acid;(3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 163811703
(3S)-1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 167247883
2-[1-[[4-[2-chloro-3-[2-chloro-3-[6-(difluoromethoxy)-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 167248173
5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclobutylmethylamino)methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170234644
methyl (3R)-1-[[2-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]pyrrolidine-3-carboxylate
CID 166066374
N-[3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 168812498
1-[[4-[2-chloro-3-[2-chloro-3-[4-methoxy-6-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid
CID 146339442
1-[[4-[2-chloro-3-[2-chloro-3-[5-[[[(2S)-5-hydroxypyrrolidin-2-yl]methylamino]methyl]-6-methoxy-4-methyl-2-pyridinyl]phenyl]anilino]-[1,3]thiazolo[4,5-c]pyridin-2-yl]methyl]piperidine-4-carboxylic acid
CID 166832260
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[[3-methyl-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166066338
(5R)-5-[[[2-[2-chloro-3-[3-chloro-4-[4-fluoro-6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815444
5-[[[5-[3-[3-[5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170234666
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[4-fluoro-6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516233

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid (CID 162476700) is 2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid is COc1nc(-c2cccc(-c3cccc(Nc4nccc5c4N=C(CN4CCC(CC(=O)O)C4)C5)c3Cl)c2Cl)cc(C)c1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of 2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is LTDQXVDXMPBCJQ-YNMFNDETSA-N. The full InChI is InChI=1S/C39H41Cl2N7O4/c1-22-15-32(47-39(52-2)30(22)19-42-18-25-9-10-33(49)44-25)29-7-3-5-27(35(29)40)28-6-4-8-31(36(28)41)46-38-37-24(11-13-43-38)17-26(45-37)21-48-14-12-23(20-48)16-34(50)51/h3-8,11,13,15,23,25,42H,9-10,12,14,16-21H2,1-2H3,(H,43,46)(H,44,49)(H,50,51)/t23?,25-/m0/s1.
What are the key properties of 2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid?
2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 742.71 g/mol, XLogP of 6.97, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[7-[2-chloro-3-[2-chloro-3-[6-methoxy-4-methyl-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]anilino]-3H-pyrrolo[2,3-c]pyridin-2-yl]methyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 162476700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).