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

C30H25F4N5O3 — CID 123826285

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

1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 123826285) has the molecular formula C30H25F4N5O3 and a molecular weight of 579.55 g/mol. Its IUPAC name is 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 123826285
• Molecular Formula: C30H25F4N5O3
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.19
• IUPAC Name: 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: Cc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)C1CCC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C30H25F4N5O3/c1-17-4-2-3-5-23(17)27(28(41)37-21-14-30(33,34)15-21)38(22-12-19(31)11-20(32)13-22)29(42)24-6-7-26(40)39(24)25-10-18(16-35)8-9-36-25/h2-5,8-13,21,24,27H,6-7,14-15H2,1H3,(H,37,41)
• InChIKey: HMJKMCPYZMFKAH-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 106.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 123826285) is 1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide is Cc1ccccc1C(C(=O)NC1CC(F)(F)C1)N(C(=O)C1CCC(=O)N1c1cc(C#N)ccn1)c1cc(F)cc(F)c1.

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

The InChIKey is HMJKMCPYZMFKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O3/c1-17-4-2-3-5-23(17)27(28(41)37-21-14-30(33,34)15-21)38(22-12-19(31)11-20(32)13-22)29(42)24-6-7-26(40)39(24)25-10-18(16-35)8-9-36-25/h2-5,8-13,21,24,27H,6-7,14-15H2,1H3,(H,37,41).

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

1-(4-cyano-2-pyridinyl)-N-[2-[(3,3-difluorocyclobutyl)amino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 579.55 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3,5-difluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 123826285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).