N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide

C30H23F3N6O3 — CID 78140589

About N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide

N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 78140589) has the molecular formula C30H23F3N6O3 and a molecular weight of 572.55 g/mol. Its IUPAC name is N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 78140589
• Molecular Formula: C30H23F3N6O3
• Molecular Weight: 572.55 g/mol
• Exact Mass: 572.18
• IUPAC Name: N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1cc(F)cc(N(C(=O)C2CCC(=O)N2c2cc(C#N)ccn2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2)c1
• InChI: InChI=1S/C30H23F3N6O3/c31-21-10-19(17-35)11-23(13-21)38(27(20-4-2-1-3-5-20)28(41)37-22-14-30(32,33)15-22)29(42)24-6-7-26(40)39(24)25-12-18(16-34)8-9-36-25/h1-5,8-13,22,24,27H,6-7,14-15H2,(H,37,41)
• InChIKey: YWBPCKHECALHTK-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 130.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of 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) is N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide is N#Cc1cc(F)cc(N(C(=O)C2CCC(=O)N2c2cc(C#N)ccn2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2)c1.

What is the InChIKey of N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide?

The InChIKey is YWBPCKHECALHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O3/c31-21-10-19(17-35)11-23(13-21)38(27(20-4-2-1-3-5-20)28(41)37-22-14-30(32,33)15-22)29(42)24-6-7-26(40)39(24)25-12-18(16-34)8-9-36-25/h1-5,8-13,22,24,27H,6-7,14-15H2,(H,37,41).

What are the key properties of N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide?

N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 572.55 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-5-fluorophenyl)-1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-2-oxo-1-phenylethyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 78140589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).