(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

C30H27ClF3N5O3 — CID 155239306

IUPAC(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
SMILESC=C(/C(Cl)=C\C=C/C)[C@@H](C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1cc(C#N)ccn1)c1cccc(F)c1
InChIInChI=1S/C30H27ClF3N5O3/c1-3-4-8-23(31)18(2)27(28(41)37-21-15-30(33,34)16-21)38(22-7-5-6-20(32)14-22)29(42)24-9-10-26(40)39(24)25-13-19(17-35)11-12-36-25/h3-8,11-14,21,24,27H,2,9-10,15-16H2,1H3,(H,37,41)/b4-3-,23-8+/t24-,27-/m0/s1
InChIKeyVRLGGAQTGXHDER-LJJWWHSKSA-N
MW598.03 g/mol
LogP5.16
Rot. Bonds9

About (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

(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 (PubChem CID 155239306) has the molecular formula C30H27ClF3N5O3 and a molecular weight of 598.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155239306
Molecular FormulaC30H27ClF3N5O3
Molecular Weight598.03 g/mol
Exact Mass597.18
IUPAC Name(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
SMILESC=C(/C(Cl)=C\C=C/C)[C@@H](C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1cc(C#N)ccn1)c1cccc(F)c1
InChIInChI=1S/C30H27ClF3N5O3/c1-3-4-8-23(31)18(2)27(28(41)37-21-15-30(33,34)16-21)38(22-7-5-6-20(32)14-22)29(42)24-9-10-26(40)39(24)25-13-19(17-35)11-12-36-25/h3-8,11-14,21,24,27H,2,9-10,15-16H2,1H3,(H,37,41)/b4-3-,23-8+/t24-,27-/m0/s1
InChIKeyVRLGGAQTGXHDER-LJJWWHSKSA-N
XLogP5.16
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.03
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C(Cl)=C\C=C/C)[C@@H](C(=O)NC1CC(F)(F)C1)N(C(=O)[C@@H]1CCC(=O)N1c1cc(C#N)ccn1)c1cccc(F)c1.
What is the InChIKey of (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?
The InChIKey is VRLGGAQTGXHDER-LJJWWHSKSA-N. The full InChI is InChI=1S/C30H27ClF3N5O3/c1-3-4-8-23(31)18(2)27(28(41)37-21-15-30(33,34)16-21)38(22-7-5-6-20(32)14-22)29(42)24-9-10-26(40)39(24)25-13-19(17-35)11-12-36-25/h3-8,11-14,21,24,27H,2,9-10,15-16H2,1H3,(H,37,41)/b4-3-,23-8+/t24-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 598.03 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 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-[(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 is sourced from PubChem (CID 155239306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).