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

C30H26ClF2N5O4 — CID 78140637

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

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 78140637) has the molecular formula C30H26ClF2N5O4 and a molecular weight of 594.02 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 78140637
• Molecular Formula: C30H26ClF2N5O4
• Molecular Weight: 594.02 g/mol
• Exact Mass: 593.16
• IUPAC Name: N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: COc1cccc(N(C(=O)C2CCC(=O)N2c2cc(C#N)ccn2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C30H26ClF2N5O4/c1-42-21-6-4-5-20(14-21)37(29(41)24-9-10-26(39)38(24)25-13-18(17-34)11-12-35-25)27(22-7-2-3-8-23(22)31)28(40)36-19-15-30(32,33)16-19/h2-8,11-14,19,24,27H,9-10,15-16H2,1H3,(H,36,40)
• InChIKey: LVKKYPKVAKECNR-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 115.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.02
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide (CID 78140637) is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide is COc1cccc(N(C(=O)C2CCC(=O)N2c2cc(C#N)ccn2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.

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

The InChIKey is LVKKYPKVAKECNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N5O4/c1-42-21-6-4-5-20(14-21)37(29(41)24-9-10-26(39)38(24)25-13-18(17-34)11-12-35-25)27(22-7-2-3-8-23(22)31)28(40)36-19-15-30(32,33)16-19/h2-8,11-14,19,24,27H,9-10,15-16H2,1H3,(H,36,40).

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

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 594.02 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(3-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 78140637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).