(5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one

C38H41ClN6O5 — CID 177379898

IUPAC(5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC6CC(O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C38H41ClN6O5/c1-48-34-16-25(17-35(49-2)31(34)20-40-19-23-11-13-36(47)43-23)45-33-9-5-6-27(30(33)21-42-45)28-7-4-8-29(37(28)39)32-12-10-22(38(44-32)50-3)18-41-24-14-26(46)15-24/h4-10,12,16-17,21,23-24,26,40-41,46H,11,13-15,18-20H2,1-3H3,(H,43,47)/t23-,24?,26?/m0/s1
InChIKeyPGIJCAKNCFLJGG-JHUWLELGSA-N
MW697.24 g/mol
LogP5.41
Rot. Bonds13

About (5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 177379898) has the molecular formula C38H41ClN6O5 and a molecular weight of 697.24 g/mol. Its IUPAC name is (5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID177379898
Molecular FormulaC38H41ClN6O5
Molecular Weight697.24 g/mol
Exact Mass696.28
IUPAC Name(5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC6CC(O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C38H41ClN6O5/c1-48-34-16-25(17-35(49-2)31(34)20-40-19-23-11-13-36(47)43-23)45-33-9-5-6-27(30(33)21-42-45)28-7-4-8-29(37(28)39)32-12-10-22(38(44-32)50-3)18-41-24-14-26(46)15-24/h4-10,12,16-17,21,23-24,26,40-41,46H,11,13-15,18-20H2,1-3H3,(H,43,47)/t23-,24?,26?/m0/s1
InChIKeyPGIJCAKNCFLJGG-JHUWLELGSA-N
XLogP5.41
TPSA131.79 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.24
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-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

1-[[6-[2-chloro-3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methyl]-N-cyclopropyl-3-methylazetidine-3-carboxamide
CID 164566356
2-[[6-[2-chloro-3-[1-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]indazol-4-yl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
CID 164566332
2-[[6-[3-[1-[3,5-dimethoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]indazol-4-yl]-2-fluorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,7-diazaspiro[3.4]octan-6-one
CID 164566231
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206736
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206915
1-[[4-[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]indol-1-yl]-2,6-dimethoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 164566453
(5R)-5-[[[6-[3-[2-bromo-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206612
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697126
6-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(6-oxopiperidin-2-yl)methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]piperidin-2-one
CID 146207052
(5S)-5-[[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697399
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166516755
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696422

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 177379898) is (5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC6CC(O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is PGIJCAKNCFLJGG-JHUWLELGSA-N. The full InChI is InChI=1S/C38H41ClN6O5/c1-48-34-16-25(17-35(49-2)31(34)20-40-19-23-11-13-36(47)43-23)45-33-9-5-6-27(30(33)21-42-45)28-7-4-8-29(37(28)39)32-12-10-22(38(44-32)50-3)18-41-24-14-26(46)15-24/h4-10,12,16-17,21,23-24,26,40-41,46H,11,13-15,18-20H2,1-3H3,(H,43,47)/t23-,24?,26?/m0/s1.
What are the key properties of (5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 697.24 g/mol, XLogP of 5.41, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[4-[4-[2-chloro-3-[5-[[(3-hydroxycyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]indazol-1-yl]-2,6-dimethoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 177379898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).