(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

C36H35Cl2F2N5O3 — CID 146206658

IUPAC(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(F)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H35Cl2F2N5O3/c1-48-36-21(17-42-19-23-11-15-31(47)44-23)9-13-29(45-36)28-7-3-5-25(33(28)38)24-4-2-6-26(32(24)37)27-12-8-20(34(39)35(27)40)16-41-18-22-10-14-30(46)43-22/h2-9,12-13,22-23,41-42H,10-11,14-19H2,1H3,(H,43,46)(H,44,47)/t22-,23-/m0/s1
InChIKeyLRUYVEOHVLDREA-GOTSBHOMSA-N
MW694.61 g/mol
LogP6.41
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]-2,3-difluorophenyl]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]-2,3-difluorophenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146206658) has the molecular formula C36H35Cl2F2N5O3 and a molecular weight of 694.61 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]-2,3-difluorophenyl]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]-2,3-difluorophenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146206658
Molecular FormulaC36H35Cl2F2N5O3
Molecular Weight694.61 g/mol
Exact Mass693.21
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]-2,3-difluorophenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(F)c4F)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C36H35Cl2F2N5O3/c1-48-36-21(17-42-19-23-11-15-31(47)44-23)9-13-29(45-36)28-7-3-5-25(33(28)38)24-4-2-6-26(32(24)37)27-12-8-20(34(39)35(27)40)16-41-18-22-10-14-30(46)43-22/h2-9,12-13,22-23,41-42H,10-11,14-19H2,1H3,(H,43,46)(H,44,47)/t22-,23-/m0/s1
InChIKeyLRUYVEOHVLDREA-GOTSBHOMSA-N
XLogP6.41
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.61
LogP ≤ 56.41
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]-2,3-difluorophenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

US10710986, Example 498
CID 139430236
US10710986, Example 614
CID 139430463
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
(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

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]-2,3-difluorophenyl]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]-2,3-difluorophenyl]methylamino]methyl]pyrrolidin-2-one (CID 146206658) is (5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]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]-2,3-difluorophenyl]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]-2,3-difluorophenyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(F)c4F)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]-2,3-difluorophenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is LRUYVEOHVLDREA-GOTSBHOMSA-N. The full InChI is InChI=1S/C36H35Cl2F2N5O3/c1-48-36-21(17-42-19-23-11-15-31(47)44-23)9-13-29(45-36)28-7-3-5-25(33(28)38)24-4-2-6-26(32(24)37)27-12-8-20(34(39)35(27)40)16-41-18-22-10-14-30(46)43-22/h2-9,12-13,22-23,41-42H,10-11,14-19H2,1H3,(H,43,46)(H,44,47)/t22-,23-/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]-2,3-difluorophenyl]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]-2,3-difluorophenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 694.61 g/mol, XLogP of 6.41, 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]-2,3-difluorophenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146206658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).