1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide

C30H26F3N5O4 — CID 123895128

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

1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide (PubChem CID 123895128) has the molecular formula C30H26F3N5O4 and a molecular weight of 577.56 g/mol. Its IUPAC name is 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 123895128
• Molecular Formula: C30H26F3N5O4
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.19
• IUPAC Name: 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide
• SMILES: Cc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)C1CC(O)C(=O)N1c1cc(C#N)ccn1)c1cccc(F)c1
• InChI: InChI=1S/C30H26F3N5O4/c1-17-5-2-3-8-22(17)26(27(40)36-20-14-30(32,33)15-20)37(21-7-4-6-19(31)12-21)28(41)23-13-24(39)29(42)38(23)25-11-18(16-34)9-10-35-25/h2-12,20,23-24,26,39H,13-15H2,1H3,(H,36,40)
• InChIKey: FOMYVQMJUKPLMA-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 126.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide (CID 123895128) is 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide is Cc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)C1CC(O)C(=O)N1c1cc(C#N)ccn1)c1cccc(F)c1.

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

The InChIKey is FOMYVQMJUKPLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O4/c1-17-5-2-3-8-22(17)26(27(40)36-20-14-30(32,33)15-20)37(21-7-4-6-19(31)12-21)28(41)23-13-24(39)29(42)38(23)25-11-18(16-34)9-10-35-25/h2-12,20,23-24,26,39H,13-15H2,1H3,(H,36,40).

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

1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide has a molecular weight of 577.56 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-4-hydroxy-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123895128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).