5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

C25H27F3N6O2 — CID 158878614

About 5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 158878614) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
• PubChem CID: 158878614
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: 5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
• SMILES: CCN1CC(n2nc(-c3ccc(CNC(=O)c4cc(F)ccc4C)cc3)c(C(N)=O)c2N)C(F)(F)C1
• InChI: InChI=1S/C25H27F3N6O2/c1-3-33-12-19(25(27,28)13-33)34-22(29)20(23(30)35)21(32-34)16-7-5-15(6-8-16)11-31-24(36)18-10-17(26)9-4-14(18)2/h4-10,19H,3,11-13,29H2,1-2H3,(H2,30,35)(H,31,36)
• InChIKey: ZWXLZUUUYNXJJZ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 119.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 158878614) is 5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is CCN1CC(n2nc(-c3ccc(CNC(=O)c4cc(F)ccc4C)cc3)c(C(N)=O)c2N)C(F)(F)C1.

What is the InChIKey of 5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

The InChIKey is ZWXLZUUUYNXJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-3-33-12-19(25(27,28)13-33)34-22(29)20(23(30)35)21(32-34)16-7-5-15(6-8-16)11-31-24(36)18-10-17(26)9-4-14(18)2/h4-10,19H,3,11-13,29H2,1-2H3,(H2,30,35)(H,31,36).

What are the key properties of 5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?

5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 158878614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).