N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide

C37H38ClF2N7O4 — CID 170697286

IUPACN-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CNC[C@H]3CCC(=O)N3)cn2)cccc1-c1ccnc(-c2ccc(CNC[C@@H]3CCC(=O)N3)c(OC(F)F)c2)c1Cl
InChIInChI=1S/C37H38ClF2N7O4/c1-21-27(3-2-4-29(21)47-36(50)30-10-5-22(17-44-30)16-41-19-25-8-11-32(48)45-25)28-13-14-43-35(34(28)38)23-6-7-24(31(15-23)51-37(39)40)18-42-20-26-9-12-33(49)46-26/h2-7,10,13-15,17,25-26,37,41-42H,8-9,11-12,16,18-20H2,1H3,(H,45,48)(H,46,49)(H,47,50)/t25-,26+/m1/s1
InChIKeyPEJBZOKARKPETG-FTJBHMTQSA-N
MW718.21 g/mol
LogP5.36
Rot. Bonds14

About N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide

N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide (PubChem CID 170697286) has the molecular formula C37H38ClF2N7O4 and a molecular weight of 718.21 g/mol. Its IUPAC name is N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
PubChem CID170697286
Molecular FormulaC37H38ClF2N7O4
Molecular Weight718.21 g/mol
Exact Mass717.26
IUPAC NameN-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(CNC[C@H]3CCC(=O)N3)cn2)cccc1-c1ccnc(-c2ccc(CNC[C@@H]3CCC(=O)N3)c(OC(F)F)c2)c1Cl
InChIInChI=1S/C37H38ClF2N7O4/c1-21-27(3-2-4-29(21)47-36(50)30-10-5-22(17-44-30)16-41-19-25-8-11-32(48)45-25)28-13-14-43-35(34(28)38)23-6-7-24(31(15-23)51-37(39)40)18-42-20-26-9-12-33(49)46-26/h2-7,10,13-15,17,25-26,37,41-42H,8-9,11-12,16,18-20H2,1H3,(H,45,48)(H,46,49)(H,47,50)/t25-,26+/m1/s1
InChIKeyPEJBZOKARKPETG-FTJBHMTQSA-N
XLogP5.36
TPSA146.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.21
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
CID 170696291
N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]-5-[(3-fluoropropylamino)methyl]pyridine-2-carboxamide
CID 171489897
N-[3-[3-chloro-2-[3-methoxy-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-2-fluoro-4-[(2-hydroxyethylamino)methyl]benzamide
CID 171490067
(5R)-5-[[[4-[3-chloro-4-[3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-pyridinyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 171815442
N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 170734837
N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide
CID 170697066
5-[[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)amino]methyl]-N-[2-chloro-3-[3-chloro-2-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]phenyl]pyridine-2-carboxamide
CID 171490432
N-[3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[(3-hydroxypropylamino)methyl]pyridine-2-carboxamide
CID 171490427
N-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 171489520
N-[3-[3-chloro-4-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]pyridine-2-carboxamide
CID 171489525
N-[3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-[[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]pyridine-2-carboxamide
CID 171489573
N-[3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]-2-methylphenyl]-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide
CID 171489696

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide (CID 170697286) is N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide is Cc1c(NC(=O)c2ccc(CNC[C@H]3CCC(=O)N3)cn2)cccc1-c1ccnc(-c2ccc(CNC[C@@H]3CCC(=O)N3)c(OC(F)F)c2)c1Cl.
What is the InChIKey of N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide?
The InChIKey is PEJBZOKARKPETG-FTJBHMTQSA-N. The full InChI is InChI=1S/C37H38ClF2N7O4/c1-21-27(3-2-4-29(21)47-36(50)30-10-5-22(17-44-30)16-41-19-25-8-11-32(48)45-25)28-13-14-43-35(34(28)38)23-6-7-24(31(15-23)51-37(39)40)18-42-20-26-9-12-33(49)46-26/h2-7,10,13-15,17,25-26,37,41-42H,8-9,11-12,16,18-20H2,1H3,(H,45,48)(H,46,49)(H,47,50)/t25-,26+/m1/s1.
What are the key properties of N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide?
N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide has a molecular weight of 718.21 g/mol, XLogP of 5.36, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-chloro-2-[3-(difluoromethoxy)-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 170697286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).