(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C34H36Cl2FN5O4 — CID 170697524

IUPAC(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC[C@@H](C)O
InChIInChI=1S/C34H36Cl2FN5O4/c1-19(43)15-38-18-26-27(37)13-21(14-29(26)45-2)33-32(36)24(11-12-40-33)23-5-4-6-25(31(23)35)28-9-7-20(34(42-28)46-3)16-39-17-22-8-10-30(44)41-22/h4-7,9,11-14,19,22,38-39,43H,8,10,15-18H2,1-3H3,(H,41,44)/t19-,22+/m1/s1
InChIKeyOJBPJWRGIJDJIA-KNQAVFIVSA-N
MW668.60 g/mol
LogP5.78
Rot. Bonds13

About (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697524) has the molecular formula C34H36Cl2FN5O4 and a molecular weight of 668.60 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID170697524
Molecular FormulaC34H36Cl2FN5O4
Molecular Weight668.60 g/mol
Exact Mass667.21
IUPAC Name(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC[C@@H](C)O
InChIInChI=1S/C34H36Cl2FN5O4/c1-19(43)15-38-18-26-27(37)13-21(14-29(26)45-2)33-32(36)24(11-12-40-33)23-5-4-6-25(31(23)35)28-9-7-20(34(42-28)46-3)16-39-17-22-8-10-30(44)41-22/h4-7,9,11-14,19,22,38-39,43H,8,10,15-18H2,1-3H3,(H,41,44)/t19-,22+/m1/s1
InChIKeyOJBPJWRGIJDJIA-KNQAVFIVSA-N
XLogP5.78
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.60
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697126
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[4-[[[(2R)-2-hydroxypropyl]-methylamino]methyl]-3-methoxy-5-methylphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697666
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[5-methoxy-6-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-3-pyridinyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696422
(5R)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[[(2R)-2-hydroxypropyl]amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696260
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]-1-methylindol-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170696998
(5S)-5-[[[6-[3-[2-[4-[[(1-acetylpiperidin-4-yl)amino]methyl]-3-methoxyphenyl]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 170697399
propan-2-yl 2-[[4-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]acetate
CID 170697559
6-[3-chloro-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-[[[(2R)-2-hydroxypropyl]amino]methyl]-3-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 170696197
(5R)-5-[[[6-[3-chloro-2-[3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815146
(5R)-5-[[[6-[3-chloro-2-[3-[[3-fluoro-4-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816195
5-[[[6-[2-chloro-3-[3-chloro-2-[2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 174186718
5-[[[6-[2-chloro-3-[3-chloro-2-[8-fluoro-2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 174186763

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170697524) is (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNC[C@@H]5CCC(=O)N5)c(OC)n4)c3Cl)c2Cl)cc(F)c1CNC[C@@H](C)O.
What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is OJBPJWRGIJDJIA-KNQAVFIVSA-N. The full InChI is InChI=1S/C34H36Cl2FN5O4/c1-19(43)15-38-18-26-27(37)13-21(14-29(26)45-2)33-32(36)24(11-12-40-33)23-5-4-6-25(31(23)35)28-9-7-20(34(42-28)46-3)16-39-17-22-8-10-30(44)41-22/h4-7,9,11-14,19,22,38-39,43H,8,10,15-18H2,1-3H3,(H,41,44)/t19-,22+/m1/s1.
What are the key properties of (5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-chloro-3-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 668.60 g/mol, XLogP of 5.78, 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-[3-chloro-2-[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-5-methoxyphenyl]-4-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).