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

C21H13ClF6N4O3S — CID 19413894

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

5-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide (PubChem CID 19413894) has the molecular formula C21H13ClF6N4O3S and a molecular weight of 550.87 g/mol. Its IUPAC name is 5-[[4-chloro-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-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
• PubChem CID: 19413894
• Molecular Formula: C21H13ClF6N4O3S
• Molecular Weight: 550.87 g/mol
• Exact Mass: 550.03
• IUPAC Name: 5-[[4-chloro-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)c(Cl)c2C(F)F)o1
• InChI: InChI=1S/C21H13ClF6N4O3S/c22-14-15(17(23)24)31-32(16(14)18(25)26)7-11-5-6-13(34-11)19(33)30-21-29-12(8-36-21)9-1-3-10(4-2-9)35-20(27)28/h1-6,8,17-18,20H,7H2,(H,29,30,33)
• InChIKey: XTLNZILZDYVVTM-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.87
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-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-[[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide (CID 19413894) is 5-[[4-chloro-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-[[4-chloro-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-[[4-chloro-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)c(Cl)c2C(F)F)o1.

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

The InChIKey is XTLNZILZDYVVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF6N4O3S/c22-14-15(17(23)24)31-32(16(14)18(25)26)7-11-5-6-13(34-11)19(33)30-21-29-12(8-36-21)9-1-3-10(4-2-9)35-20(27)28/h1-6,8,17-18,20H,7H2,(H,29,30,33).

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

5-[[4-chloro-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 550.87 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-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 19413894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).