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

C37H38ClF3N6O4 — CID 170697222

IUPAC(5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H38ClF3N6O4/c1-50-30-16-21(6-7-22(30)17-42-19-24-9-12-31(48)45-24)35-34(38)27(14-15-44-35)26-4-3-5-28(33(26)37(39,40)41)29-11-8-23(36(47-29)51-2)18-43-20-25-10-13-32(49)46-25/h3-8,11,14-16,24-25,42-43H,9-10,12-13,17-20H2,1-2H3,(H,45,48)(H,46,49)/t24-,25-/m0/s1
InChIKeyMEOAOYOQRYCATF-DQEYMECFSA-N
MW723.20 g/mol
LogP5.90
Rot. Bonds13

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

(5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697222) has the molecular formula C37H38ClF3N6O4 and a molecular weight of 723.20 g/mol. Its IUPAC name is (5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID170697222
Molecular FormulaC37H38ClF3N6O4
Molecular Weight723.20 g/mol
Exact Mass722.26
IUPAC Name(5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C37H38ClF3N6O4/c1-50-30-16-21(6-7-22(30)17-42-19-24-9-12-31(48)45-24)35-34(38)27(14-15-44-35)26-4-3-5-28(33(26)37(39,40)41)29-11-8-23(36(47-29)51-2)18-43-20-25-10-13-32(49)46-25/h3-8,11,14-16,24-25,42-43H,9-10,12-13,17-20H2,1-2H3,(H,45,48)(H,46,49)/t24-,25-/m0/s1
InChIKeyMEOAOYOQRYCATF-DQEYMECFSA-N
XLogP5.90
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.20
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 170697222) is (5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is MEOAOYOQRYCATF-DQEYMECFSA-N. The full InChI is InChI=1S/C37H38ClF3N6O4/c1-50-30-16-21(6-7-22(30)17-42-19-24-9-12-31(48)45-24)35-34(38)27(14-15-44-35)26-4-3-5-28(33(26)37(39,40)41)29-11-8-23(36(47-29)51-2)18-43-20-25-10-13-32(49)46-25/h3-8,11,14-16,24-25,42-43H,9-10,12-13,17-20H2,1-2H3,(H,45,48)(H,46,49)/t24-,25-/m0/s1.
What are the key properties of (5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 723.20 g/mol, XLogP of 5.90, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[4-[3-chloro-4-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).