(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide

C31H33ClF4N4O3 — CID 137435651

IUPAC(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide
SMILESC=C(/C(Cl)=C\C=C/C)[C@@H](C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@@H]1CCC(O)N1c1ncccc1F)c1cccc(F)c1
InChIInChI=1S/C31H33ClF4N4O3/c1-3-4-9-23(32)19(2)27(29(42)38-21-13-15-31(35,36)16-14-21)39(22-8-5-7-20(33)18-22)30(43)25-11-12-26(41)40(25)28-24(34)10-6-17-37-28/h3-10,17-18,21,25-27,41H,2,11-16H2,1H3,(H,38,42)/b4-3-,23-9+/t25-,26?,27-/m0/s1
InChIKeyMPNNDRIATPTPRF-FODSDXHSSA-N
MW621.08 g/mol
LogP6.00
Rot. Bonds9

About (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide

(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide (PubChem CID 137435651) has the molecular formula C31H33ClF4N4O3 and a molecular weight of 621.08 g/mol. Its IUPAC name is (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide
PubChem CID137435651
Molecular FormulaC31H33ClF4N4O3
Molecular Weight621.08 g/mol
Exact Mass620.22
IUPAC Name(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide
SMILESC=C(/C(Cl)=C\C=C/C)[C@@H](C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@@H]1CCC(O)N1c1ncccc1F)c1cccc(F)c1
InChIInChI=1S/C31H33ClF4N4O3/c1-3-4-9-23(32)19(2)27(29(42)38-21-13-15-31(35,36)16-14-21)39(22-8-5-7-20(33)18-22)30(43)25-11-12-26(41)40(25)28-24(34)10-6-17-37-28/h3-10,17-18,21,25-27,41H,2,11-16H2,1H3,(H,38,42)/b4-3-,23-9+/t25-,26?,27-/m0/s1
InChIKeyMPNNDRIATPTPRF-FODSDXHSSA-N
XLogP6.00
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.08
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(3-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 137435574
(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 155239306
(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3,5-difluorophenyl)-5-oxo-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 137435607
(2S,5S)-N-[(1S)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-methyl-1-pyrimidin-2-ylpyrrolidine-2-carboxamide;sulfane
CID 161012090
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-5-hydroxypyrrolidine-2-carboxamide
CID 123329999
(2S)-N-[(1S)-1-(6-chlorocyclohex-2-en-1-yl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-hydroxy-1-isoquinolin-1-ylpyrrolidine-2-carboxamide
CID 135233018
(2S)-N-[1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 137424076
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
CID 123819552
(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 126641345
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-1-pyrimidin-2-ylazetidine-2-carboxamide
CID 123151084
(3S)-N-[(1R)-1-(2-chlorophenyl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-2-(4-cyano-2-pyridinyl)-N-(3-fluorophenyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
CID 142748795
(2S,4R)-N-[(1S)-1-(6-chloro-1-methylcyclohexa-2,4-dien-1-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-1-(4-cyanopyrimidin-2-yl)-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide
CID 155239317

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide (CID 137435651) is (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide is C=C(/C(Cl)=C\C=C/C)[C@@H](C(=O)NC1CCC(F)(F)CC1)N(C(=O)[C@@H]1CCC(O)N1c1ncccc1F)c1cccc(F)c1.
What is the InChIKey of (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide?
The InChIKey is MPNNDRIATPTPRF-FODSDXHSSA-N. The full InChI is InChI=1S/C31H33ClF4N4O3/c1-3-4-9-23(32)19(2)27(29(42)38-21-13-15-31(35,36)16-14-21)39(22-8-5-7-20(33)18-22)30(43)25-11-12-26(41)40(25)28-24(34)10-6-17-37-28/h3-10,17-18,21,25-27,41H,2,11-16H2,1H3,(H,38,42)/b4-3-,23-9+/t25-,26?,27-/m0/s1.
What are the key properties of (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide?
(2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide has a molecular weight of 621.08 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,4E,6Z)-4-chloro-1-[(4,4-difluorocyclohexyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-N-(3-fluorophenyl)-1-(3-fluoro-2-pyridinyl)-5-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 137435651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).