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

C36H36Cl2FN5O3 — CID 146206938

IUPAC(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluorophenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)cc4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H36Cl2FN5O3/c1-47-36-22(18-41-20-24-11-15-33(46)43-24)9-13-31(44-36)29-7-3-6-28(35(29)38)27-5-2-4-26(34(27)37)25-12-8-21(16-30(25)39)17-40-19-23-10-14-32(45)42-23/h2-9,12-13,16,23-24,40-41H,10-11,14-15,17-20H2,1H3,(H,42,45)(H,43,46)/t23-,24-/m0/s1
InChIKeyLLQZJFOFPHVOAX-ZEQRLZLVSA-N
MW676.62 g/mol
LogP6.27
Rot. Bonds12

About (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluorophenyl]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]-3-fluorophenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146206938) has the molecular formula C36H36Cl2FN5O3 and a molecular weight of 676.62 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]-3-fluorophenyl]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]-3-fluorophenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146206938
Molecular FormulaC36H36Cl2FN5O3
Molecular Weight676.62 g/mol
Exact Mass675.22
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]-3-fluorophenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)cc4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H36Cl2FN5O3/c1-47-36-22(18-41-20-24-11-15-33(46)43-24)9-13-31(44-36)29-7-3-6-28(35(29)38)27-5-2-4-26(34(27)37)25-12-8-21(16-30(25)39)17-40-19-23-10-14-32(45)42-23/h2-9,12-13,16,23-24,40-41H,10-11,14-15,17-20H2,1H3,(H,42,45)(H,43,46)/t23-,24-/m0/s1
InChIKeyLLQZJFOFPHVOAX-ZEQRLZLVSA-N
XLogP6.27
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.62
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

US10710986, Example 498
CID 139430236
US10710986, Example 614
CID 139430463
(5S)-5-[[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 166629576
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
(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
2-[[4-[2-Chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol
CID 146206648
(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
2-[[4-[2-Chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol
CID 146206829
(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
(5S)-5-[[[6-[3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206845

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]-3-fluorophenyl]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]-3-fluorophenyl]methylamino]methyl]pyrrolidin-2-one (CID 146206938) is (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-3-fluorophenyl]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]-3-fluorophenyl]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]-3-fluorophenyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)cc4F)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]-3-fluorophenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is LLQZJFOFPHVOAX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H36Cl2FN5O3/c1-47-36-22(18-41-20-24-11-15-33(46)43-24)9-13-31(44-36)29-7-3-6-28(35(29)38)27-5-2-4-26(34(27)37)25-12-8-21(16-30(25)39)17-40-19-23-10-14-32(45)42-23/h2-9,12-13,16,23-24,40-41H,10-11,14-15,17-20H2,1H3,(H,42,45)(H,43,46)/t23-,24-/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]-3-fluorophenyl]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]-3-fluorophenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 676.62 g/mol, XLogP of 6.27, 12 rotatable bonds, 4 hydrogen bond donors, and 6 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]-3-fluorophenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146206938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).