5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide

C21H14F6N4O3S — CID 19468096

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

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide (PubChem CID 19468096) has the molecular formula C21H14F6N4O3S and a molecular weight of 516.42 g/mol. Its IUPAC name is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
• PubChem CID: 19468096
• Molecular Formula: C21H14F6N4O3S
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.07
• IUPAC Name: 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
• SMILES: O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccc(Cn2nc(C(F)F)cc2C(F)F)o1
• InChI: InChI=1S/C21H14F6N4O3S/c22-17(23)13-7-15(18(24)25)31(30-13)8-12-5-6-16(33-12)19(32)29-21-28-14(9-35-21)10-1-3-11(4-2-10)34-20(26)27/h1-7,9,17-18,20H,8H2,(H,28,29,32)
• InChIKey: JFLUTWYFTMDWPE-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	6.38
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-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide?

The IUPAC name of 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide (CID 19468096) is 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide is O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1ccc(Cn2nc(C(F)F)cc2C(F)F)o1.

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

The InChIKey is JFLUTWYFTMDWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O3S/c22-17(23)13-7-15(18(24)25)31(30-13)8-12-5-6-16(33-12)19(32)29-21-28-14(9-35-21)10-1-3-11(4-2-10)34-20(26)27/h1-7,9,17-18,20H,8H2,(H,28,29,32).

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

5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide has a molecular weight of 516.42 g/mol, XLogP of 6.38, 9 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-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 19468096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).