(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

C37H38Cl2FN5O4 — CID 146206647

IUPAC(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
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)c(F)cc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H38Cl2FN5O4/c1-48-32-16-29(30(40)15-22(32)18-42-20-24-11-14-34(47)44-24)27-7-3-5-25(35(27)38)26-6-4-8-28(36(26)39)31-12-9-21(37(45-31)49-2)17-41-19-23-10-13-33(46)43-23/h3-9,12,15-16,23-24,41-42H,10-11,13-14,17-20H2,1-2H3,(H,43,46)(H,44,47)/t23-,24-/m0/s1
InChIKeyJBCXOINMZFKEDQ-ZEQRLZLVSA-N
MW706.65 g/mol
LogP6.28
Rot. Bonds13

About (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

(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 (PubChem CID 146206647) has the molecular formula C37H38Cl2FN5O4 and a molecular weight of 706.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146206647
Molecular FormulaC37H38Cl2FN5O4
Molecular Weight706.65 g/mol
Exact Mass705.23
IUPAC Name(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
SMILESCOc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)c(F)cc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H38Cl2FN5O4/c1-48-32-16-29(30(40)15-22(32)18-42-20-24-11-14-34(47)44-24)27-7-3-5-25(35(27)38)26-6-4-8-28(36(26)39)31-12-9-21(37(45-31)49-2)17-41-19-23-10-13-33(46)43-23/h3-9,12,15-16,23-24,41-42H,10-11,13-14,17-20H2,1-2H3,(H,43,46)(H,44,47)/t23-,24-/m0/s1
InChIKeyJBCXOINMZFKEDQ-ZEQRLZLVSA-N
XLogP6.28
TPSA113.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.65
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)c(F)cc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (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?
The InChIKey is JBCXOINMZFKEDQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C37H38Cl2FN5O4/c1-48-32-16-29(30(40)15-22(32)18-42-20-24-11-14-34(47)44-24)27-7-3-5-25(35(27)38)26-6-4-8-28(36(26)39)31-12-9-21(37(45-31)49-2)17-41-19-23-10-13-33(46)43-23/h3-9,12,15-16,23-24,41-42H,10-11,13-14,17-20H2,1-2H3,(H,43,46)(H,44,47)/t23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 706.65 g/mol, XLogP of 6.28, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146206647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).