(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one

C37H37Cl2F2N5O4 — CID 146207102

IUPAC(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H37Cl2F2N5O4/c1-49-36-23(18-43-20-25-12-15-33(48)45-25)10-13-30(46-36)29-7-3-6-28(35(29)39)27-5-2-4-26(34(27)38)21-8-9-22(31(16-21)50-37(40)41)17-42-19-24-11-14-32(47)44-24/h2-10,13,16,24-25,37,42-43H,11-12,14-15,17-20H2,1H3,(H,44,47)(H,45,48)/t24-,25-/m0/s1
InChIKeyCJKOLTKRSNVEBI-DQEYMECFSA-N
MW724.64 g/mol
LogP6.74
Rot. Bonds14

About (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146207102) has the molecular formula C37H37Cl2F2N5O4 and a molecular weight of 724.64 g/mol. Its IUPAC name is (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146207102
Molecular FormulaC37H37Cl2F2N5O4
Molecular Weight724.64 g/mol
Exact Mass723.22
IUPAC Name(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H37Cl2F2N5O4/c1-49-36-23(18-43-20-25-12-15-33(48)45-25)10-13-30(46-36)29-7-3-6-28(35(29)39)27-5-2-4-26(34(27)38)21-8-9-22(31(16-21)50-37(40)41)17-42-19-24-11-14-32(47)44-24/h2-10,13,16,24-25,37,42-43H,11-12,14-15,17-20H2,1H3,(H,44,47)(H,45,48)/t24-,25-/m0/s1
InChIKeyCJKOLTKRSNVEBI-DQEYMECFSA-N
XLogP6.74
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.64
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

US10774071, Example A-44
CID 146297262
US10774071, Example B-249
CID 146297486
US10774071, Example B-265
CID 146297504
US10774071, Example B-266
CID 146297511
US10774071, Example B-250
CID 146297551
2-[2-chloro-6-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-6-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]benzonitrile
CID 146206594
2-[[6-[2-Chloro-3-[2-chloro-3-[2-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
CID 146206643
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[2-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206647
(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
CID 146206651
(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]methyl]pyrrolidin-2-one
CID 146206658
(5S)-5-[[[6-[3-[2-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-methoxyphenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206818
(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206842

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one (CID 146207102) is (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC(F)F)c4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is CJKOLTKRSNVEBI-DQEYMECFSA-N. The full InChI is InChI=1S/C37H37Cl2F2N5O4/c1-49-36-23(18-43-20-25-12-15-33(48)45-25)10-13-30(46-36)29-7-3-6-28(35(29)39)27-5-2-4-26(34(27)38)21-8-9-22(31(16-21)50-37(40)41)17-42-19-24-11-14-32(47)44-24/h2-10,13,16,24-25,37,42-43H,11-12,14-15,17-20H2,1H3,(H,44,47)(H,45,48)/t24-,25-/m0/s1.
What are the key properties of (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 724.64 g/mol, XLogP of 6.74, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-(difluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146207102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).