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

C27H21F7N4O6 — CID 169015926

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

4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethoxy)-3-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide (PubChem CID 169015926) has the molecular formula C27H21F7N4O6 and a molecular weight of 630.47 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethoxy)-3-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethoxy)-3-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
• PubChem CID: 169015926
• Molecular Formula: C27H21F7N4O6
• Molecular Weight: 630.47 g/mol
• Exact Mass: 630.13
• IUPAC Name: 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethoxy)-3-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
• SMILES: COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3nc(OCCO)ccc3C(F)(F)F)n2C)c(F)c1
• InChI: InChI=1S/C27H21F7N4O6/c1-37-22(20-17(28)11-15(42-2)12-18(20)29)21(36-24(40)13-3-5-14(6-4-13)44-26(30)31)25(41)38(37)23-16(27(32,33)34)7-8-19(35-23)43-10-9-39/h3-8,11-12,26,39H,9-10H2,1-2H3,(H,36,40)
• InChIKey: JHOVUTNJFZVEPK-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 116.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.47
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethoxy)-3-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide (CID 169015926) is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethoxy)-3-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide.

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

The canonical SMILES for 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethoxy)-3-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide is COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3nc(OCCO)ccc3C(F)(F)F)n2C)c(F)c1.

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

The InChIKey is JHOVUTNJFZVEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F7N4O6/c1-37-22(20-17(28)11-15(42-2)12-18(20)29)21(36-24(40)13-3-5-14(6-4-13)44-26(30)31)25(41)38(37)23-16(27(32,33)34)7-8-19(35-23)43-10-9-39/h3-8,11-12,26,39H,9-10H2,1-2H3,(H,36,40).

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

4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethoxy)-3-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide has a molecular weight of 630.47 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethoxy)-3-(trifluoromethyl)-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide is sourced from PubChem (CID 169015926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).