(2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide

C30H31ClF3N5O3 — CID 135233067

IUPAC(2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide
SMILESCC(/C=C\C=C/CCl)[C@@H](C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1cc(C#N)ccn1)C1=C(F)CCC=C1
InChIInChI=1S/C30H31ClF3N5O3/c1-19(7-3-2-6-13-31)27(28(41)37-21-16-30(33,34)17-21)39(23-9-5-4-8-22(23)32)29(42)24-10-11-26(40)38(24)25-15-20(18-35)12-14-36-25/h2-3,5-7,9,12,14-15,19,21,24,27H,4,8,10-11,13,16-17H2,1H3,(H,37,41)/b6-2-,7-3-/t19?,24-,27-/m0/s1
InChIKeyPUXXRGHLMKOKGR-SGPMAXBTSA-N
MW602.06 g/mol
LogP5.08
Rot. Bonds10

About (2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 135233067) has the molecular formula C30H31ClF3N5O3 and a molecular weight of 602.06 g/mol. Its IUPAC name is (2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide
PubChem CID135233067
Molecular FormulaC30H31ClF3N5O3
Molecular Weight602.06 g/mol
Exact Mass601.21
IUPAC Name(2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide
SMILESCC(/C=C\C=C/CCl)[C@@H](C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1cc(C#N)ccn1)C1=C(F)CCC=C1
InChIInChI=1S/C30H31ClF3N5O3/c1-19(7-3-2-6-13-31)27(28(41)37-21-16-30(33,34)17-21)39(23-9-5-4-8-22(23)32)29(42)24-10-11-26(40)38(24)25-15-20(18-35)12-14-36-25/h2-3,5-7,9,12,14-15,19,21,24,27H,4,8,10-11,13,16-17H2,1H3,(H,37,41)/b6-2-,7-3-/t19?,24-,27-/m0/s1
InChIKeyPUXXRGHLMKOKGR-SGPMAXBTSA-N
XLogP5.08
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.06
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methylidene-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
CID 135233002
1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 71656946
1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(5-fluoro-3-pyridinyl)-5-oxopyrrolidine-2-carboxamide
CID 123476112
N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide
CID 78140589
(2S)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 175019559
(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
N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 123230669
1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 123826285
1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-N-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 123534123
(2S)-N-(5-amino-3-pyridinyl)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide
CID 144779481
N-[1-(5-chloro-2-methylphenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 123241813
(2S)-1-(4-cyano-2-pyridinyl)-N-[(1S)-2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(2,3-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 144779641

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide (CID 135233067) is (2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide is CC(/C=C\C=C/CCl)[C@@H](C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1cc(C#N)ccn1)C1=C(F)CCC=C1.
What is the InChIKey of (2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is PUXXRGHLMKOKGR-SGPMAXBTSA-N. The full InChI is InChI=1S/C30H31ClF3N5O3/c1-19(7-3-2-6-13-31)27(28(41)37-21-16-30(33,34)17-21)39(23-9-5-4-8-22(23)32)29(42)24-10-11-26(40)38(24)25-15-20(18-35)12-14-36-25/h2-3,5-7,9,12,14-15,19,21,24,27H,4,8,10-11,13,16-17H2,1H3,(H,37,41)/b6-2-,7-3-/t19?,24-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 602.06 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,4Z,6Z)-8-chloro-1-[(3,3-difluorocyclobutyl)amino]-3-methyl-1-oxoocta-4,6-dien-2-yl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorocyclohexa-1,5-dien-1-yl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 135233067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).