4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide

C26H19F7N4O4S — CID 175848197

About 4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide

4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide (PubChem CID 175848197) has the molecular formula C26H19F7N4O4S and a molecular weight of 616.52 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
• PubChem CID: 175848197
• Molecular Formula: C26H19F7N4O4S
• Molecular Weight: 616.52 g/mol
• Exact Mass: 616.10
• IUPAC Name: 4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
• SMILES: COc1cc(F)c(-c2c(-c3cc(OC(F)F)ccc3C(N)=O)c(=O)n(-c3nc(SC)ccc3C(F)(F)F)n2C)c(F)c1
• InChI: InChI=1S/C26H19F7N4O4S/c1-36-21(20-16(27)9-12(40-2)10-17(20)28)19(14-8-11(41-25(29)30)4-5-13(14)22(34)38)24(39)37(36)23-15(26(31,32)33)6-7-18(35-23)42-3/h4-10,25H,1-3H3,(H2,34,38)
• InChIKey: YXHMKPKXHVLFGS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.52
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide (CID 175848197) is 4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide.

What is the SMILES notation for 4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide is COc1cc(F)c(-c2c(-c3cc(OC(F)F)ccc3C(N)=O)c(=O)n(-c3nc(SC)ccc3C(F)(F)F)n2C)c(F)c1.

What is the InChIKey of 4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide?

The InChIKey is YXHMKPKXHVLFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F7N4O4S/c1-36-21(20-16(27)9-12(40-2)10-17(20)28)19(14-8-11(41-25(29)30)4-5-13(14)22(34)38)24(39)37(36)23-15(26(31,32)33)6-7-18(35-23)42-3/h4-10,25H,1-3H3,(H2,34,38).

What are the key properties of 4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide?

4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide has a molecular weight of 616.52 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-2-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methylsulfanyl-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide is sourced from PubChem (CID 175848197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).