N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide

C24H21F3N4O2 — CID 118560311

About N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide

N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide (PubChem CID 118560311) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide
• PubChem CID: 118560311
• Molecular Formula: C24H21F3N4O2
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide
• SMILES: N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(OCC4CC(F)(F)C4)cc3)n2)cc1F
• InChI: InChI=1S/C24H21F3N4O2/c25-21-9-17(1-4-19(21)13-28)14-31-8-7-22(30-31)29-23(32)10-16-2-5-20(6-3-16)33-15-18-11-24(26,27)12-18/h1-9,18H,10-12,14-15H2,(H,29,30,32)
• InChIKey: VCBOTBMZGGFEPO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.45
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide?

The IUPAC name of N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide (CID 118560311) is N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide.

What is the SMILES notation for N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide?

The canonical SMILES for N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide is N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(OCC4CC(F)(F)C4)cc3)n2)cc1F.

What is the InChIKey of N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide?

The InChIKey is VCBOTBMZGGFEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-21-9-17(1-4-19(21)13-28)14-31-8-7-22(30-31)29-23(32)10-16-2-5-20(6-3-16)33-15-18-11-24(26,27)12-18/h1-9,18H,10-12,14-15H2,(H,29,30,32).

What are the key properties of N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide?

N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide has a molecular weight of 454.45 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-cyano-3-fluorophenyl)methyl]pyrazol-3-yl]-2-[4-[(3,3-difluorocyclobutyl)methoxy]phenyl]acetamide is sourced from PubChem (CID 118560311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).