N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide

C27H23ClF3N5O3 — CID 123503927

About N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide (PubChem CID 123503927) has the molecular formula C27H23ClF3N5O3 and a molecular weight of 557.96 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide
• PubChem CID: 123503927
• Molecular Formula: C27H23ClF3N5O3
• Molecular Weight: 557.96 g/mol
• Exact Mass: 557.14
• IUPAC Name: N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide
• SMILES: O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(C(=O)C1CCC(=O)N1c1ccncn1)c1cccc(F)c1
• InChI: InChI=1S/C27H23ClF3N5O3/c28-20-7-2-1-6-19(20)24(25(38)34-17-13-27(30,31)14-17)35(18-5-3-4-16(29)12-18)26(39)21-8-9-23(37)36(21)22-10-11-32-15-33-22/h1-7,10-12,15,17,21,24H,8-9,13-14H2,(H,34,38)
• InChIKey: PIGGPXXOZCYULW-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.96
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide?

The IUPAC name of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide (CID 123503927) is N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide is O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(C(=O)C1CCC(=O)N1c1ccncn1)c1cccc(F)c1.

What is the InChIKey of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide?

The InChIKey is PIGGPXXOZCYULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O3/c28-20-7-2-1-6-19(20)24(25(38)34-17-13-27(30,31)14-17)35(18-5-3-4-16(29)12-18)26(39)21-8-9-23(37)36(21)22-10-11-32-15-33-22/h1-7,10-12,15,17,21,24H,8-9,13-14H2,(H,34,38).

What are the key properties of N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide?

N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide has a molecular weight of 557.96 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-pyrimidin-4-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123503927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).