N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide

C24H20F6N4O4 — CID 169318979

About N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide

N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide (PubChem CID 169318979) has the molecular formula C24H20F6N4O4 and a molecular weight of 542.44 g/mol. Its IUPAC name is N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
• PubChem CID: 169318979
• Molecular Formula: C24H20F6N4O4
• Molecular Weight: 542.44 g/mol
• Exact Mass: 542.14
• IUPAC Name: N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3ccn(CC(F)F)n3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
• InChI: InChI=1S/C24H20F6N4O4/c1-37-14-8-16(25)20(17(26)9-14)15-10-34(19-6-7-33(32-19)11-18(27)28)23(36)21(15)31-22(35)12-2-4-13(5-3-12)38-24(29)30/h2-9,15,18,21,24H,10-11H2,1H3,(H,31,35)/t15-,21-/m0/s1
• InChIKey: WNGXYIMRFMLESG-BTYIYWSLSA-N
• XLogP: 3.97
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.44
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?

The IUPAC name of N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide (CID 169318979) is N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide.

What is the SMILES notation for N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?

The canonical SMILES for N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3ccn(CC(F)F)n3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.

What is the InChIKey of N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?

The InChIKey is WNGXYIMRFMLESG-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H20F6N4O4/c1-37-14-8-16(25)20(17(26)9-14)15-10-34(19-6-7-33(32-19)11-18(27)28)23(36)21(15)31-22(35)12-2-4-13(5-3-12)38-24(29)30/h2-9,15,18,21,24H,10-11H2,1H3,(H,31,35)/t15-,21-/m0/s1.

What are the key properties of N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?

N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide has a molecular weight of 542.44 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 169318979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).