5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide

C21H18F4N6O2 — CID 19468092

About 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (PubChem CID 19468092) has the molecular formula C21H18F4N6O2 and a molecular weight of 462.41 g/mol. Its IUPAC name is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
• PubChem CID: 19468092
• Molecular Formula: C21H18F4N6O2
• Molecular Weight: 462.41 g/mol
• Exact Mass: 462.14
• IUPAC Name: 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
• SMILES: Cc1ccccc1Cn1cnc(NC(=O)c2ccc(Cn3nc(C(F)F)cc3C(F)F)o2)n1
• InChI: InChI=1S/C21H18F4N6O2/c1-12-4-2-3-5-13(12)9-30-11-26-21(29-30)27-20(32)17-7-6-14(33-17)10-31-16(19(24)25)8-15(28-31)18(22)23/h2-8,11,18-19H,9-10H2,1H3,(H,27,29,32)
• InChIKey: CFRVLGHKSXVOIH-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.41
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

The IUPAC name of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide (CID 19468092) is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide.

What is the SMILES notation for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

The canonical SMILES for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is Cc1ccccc1Cn1cnc(NC(=O)c2ccc(Cn3nc(C(F)F)cc3C(F)F)o2)n1.

What is the InChIKey of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

The InChIKey is CFRVLGHKSXVOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2/c1-12-4-2-3-5-13(12)9-30-11-26-21(29-30)27-20(32)17-7-6-14(33-17)10-31-16(19(24)25)8-15(28-31)18(22)23/h2-8,11,18-19H,9-10H2,1H3,(H,27,29,32).

What are the key properties of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide?

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide has a molecular weight of 462.41 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide is sourced from PubChem (CID 19468092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).