(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

C32H32ClF3N4O3 — CID 135233018

About (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

(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 (PubChem CID 135233018) has the molecular formula C32H32ClF3N4O3 and a molecular weight of 613.08 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 135233018
• Molecular Formula: C32H32ClF3N4O3
• Molecular Weight: 613.08 g/mol
• Exact Mass: 612.21
• IUPAC Name: (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
• SMILES: O=C(NC1CC(F)(F)C1)[C@H](C1C=CCCC1Cl)N(C(=O)[C@@H]1CCC(O)N1c1nccc2ccccc12)c1cccc(F)c1
• InChI: InChI=1S/C32H32ClF3N4O3/c33-25-11-4-3-10-24(25)28(30(42)38-21-17-32(35,36)18-21)39(22-8-5-7-20(34)16-22)31(43)26-12-13-27(41)40(26)29-23-9-2-1-6-19(23)14-15-37-29/h1-3,5-10,14-16,21,24-28,41H,4,11-13,17-18H2,(H,38,42)/t24?,25?,26-,27?,28-/m0/s1
• InChIKey: SPBVCXPQNXEMEJ-VOZSCLHKSA-N
• XLogP: 5.55
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.08
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C(NC1CC(F)(F)C1)[C@H](C1C=CCCC1Cl)N(C(=O)[C@@H]1CCC(O)N1c1nccc2ccccc12)c1cccc(F)c1.

What is the InChIKey of (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?

The InChIKey is SPBVCXPQNXEMEJ-VOZSCLHKSA-N. The full InChI is InChI=1S/C32H32ClF3N4O3/c33-25-11-4-3-10-24(25)28(30(42)38-21-17-32(35,36)18-21)39(22-8-5-7-20(34)16-22)31(43)26-12-13-27(41)40(26)29-23-9-2-1-6-19(23)14-15-37-29/h1-3,5-10,14-16,21,24-28,41H,4,11-13,17-18H2,(H,38,42)/t24?,25?,26-,27?,28-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 613.08 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 135233018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).