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

C36H37Cl2FN6O4 — CID 146206877

IUPAC(5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cc(F)cc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H37Cl2FN6O4/c1-48-35-20(16-40-18-23-8-12-31(46)42-23)6-10-29(44-35)26-5-3-4-25(33(26)37)27-14-22(39)15-28(34(27)38)30-11-7-21(36(45-30)49-2)17-41-19-24-9-13-32(47)43-24/h3-7,10-11,14-15,23-24,40-41H,8-9,12-13,16-19H2,1-2H3,(H,42,46)(H,43,47)/t23-,24-/m0/s1
InChIKeyOYXLDXYBBZNNCR-ZEQRLZLVSA-N
MW707.63 g/mol
LogP5.68
Rot. Bonds13

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

(5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146206877) has the molecular formula C36H37Cl2FN6O4 and a molecular weight of 707.63 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146206877
Molecular FormulaC36H37Cl2FN6O4
Molecular Weight707.63 g/mol
Exact Mass706.22
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cc(F)cc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H37Cl2FN6O4/c1-48-35-20(16-40-18-23-8-12-31(46)42-23)6-10-29(44-35)26-5-3-4-25(33(26)37)27-14-22(39)15-28(34(27)38)30-11-7-21(36(45-30)49-2)17-41-19-24-9-13-32(47)43-24/h3-7,10-11,14-15,23-24,40-41H,8-9,12-13,16-19H2,1-2H3,(H,42,46)(H,43,47)/t23-,24-/m0/s1
InChIKeyOYXLDXYBBZNNCR-ZEQRLZLVSA-N
XLogP5.68
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.63
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]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-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 146206877) is (5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]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-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cc(F)cc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is OYXLDXYBBZNNCR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C36H37Cl2FN6O4/c1-48-35-20(16-40-18-23-8-12-31(46)42-23)6-10-29(44-35)26-5-3-4-25(33(26)37)27-14-22(39)15-28(34(27)38)30-11-7-21(36(45-30)49-2)17-41-19-24-9-13-32(47)43-24/h3-7,10-11,14-15,23-24,40-41H,8-9,12-13,16-19H2,1-2H3,(H,42,46)(H,43,47)/t23-,24-/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 707.63 g/mol, XLogP of 5.68, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[2-chloro-3-[2-chloro-5-fluoro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146206877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).