4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide

C31H26F7N5O6S — CID 162436955

About 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide

4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide (PubChem CID 162436955) has the molecular formula C31H26F7N5O6S and a molecular weight of 729.63 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
• PubChem CID: 162436955
• Molecular Formula: C31H26F7N5O6S
• Molecular Weight: 729.63 g/mol
• Exact Mass: 729.15
• IUPAC Name: 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
• SMILES: COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3nc(C4=CCN(S(C)(=O)=O)CC4)ccc3C(F)(F)F)n2C)c(F)c1
• InChI: InChI=1S/C31H26F7N5O6S/c1-41-26(24-21(32)14-19(48-2)15-22(24)33)25(40-28(44)17-4-6-18(7-5-17)49-30(34)35)29(45)43(41)27-20(31(36,37)38)8-9-23(39-27)16-10-12-42(13-11-16)50(3,46)47/h4-10,14-15,30H,11-13H2,1-3H3,(H,40,44)
• InChIKey: FJZQJFLXSVTZOK-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide (CID 162436955) is 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide.

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

The canonical SMILES for 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide is COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3nc(C4=CCN(S(C)(=O)=O)CC4)ccc3C(F)(F)F)n2C)c(F)c1.

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

The InChIKey is FJZQJFLXSVTZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F7N5O6S/c1-41-26(24-21(32)14-19(48-2)15-22(24)33)25(40-28(44)17-4-6-18(7-5-17)49-30(34)35)29(45)43(41)27-20(31(36,37)38)8-9-23(39-27)16-10-12-42(13-11-16)50(3,46)47/h4-10,14-15,30H,11-13H2,1-3H3,(H,40,44).

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

4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide has a molecular weight of 729.63 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide is sourced from PubChem (CID 162436955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).