N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide

C24H18F6N4O4 — CID 170072472

About N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide

N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 170072472) has the molecular formula C24H18F6N4O4 and a molecular weight of 540.42 g/mol. Its IUPAC name is N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 170072472
• Molecular Formula: C24H18F6N4O4
• Molecular Weight: 540.42 g/mol
• Exact Mass: 540.12
• IUPAC Name: N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
• SMILES: COc1cc(F)c(C2=C(NC(=O)c3ccc(OC(F)(F)F)cc3)C(O)N(c3ncccc3F)N2C)c(F)c1
• InChI: InChI=1S/C24H18F6N4O4/c1-33-20(18-16(26)10-14(37-2)11-17(18)27)19(23(36)34(33)21-15(25)4-3-9-31-21)32-22(35)12-5-7-13(8-6-12)38-24(28,29)30/h3-11,23,36H,1-2H3,(H,32,35)
• InChIKey: IEBWSEIBQDKYJN-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.42
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide (CID 170072472) is N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c(C2=C(NC(=O)c3ccc(OC(F)(F)F)cc3)C(O)N(c3ncccc3F)N2C)c(F)c1.

What is the InChIKey of N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is IEBWSEIBQDKYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N4O4/c1-33-20(18-16(26)10-14(37-2)11-17(18)27)19(23(36)34(33)21-15(25)4-3-9-31-21)32-22(35)12-5-7-13(8-6-12)38-24(28,29)30/h3-11,23,36H,1-2H3,(H,32,35).

What are the key properties of N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 540.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,6-difluoro-4-methoxyphenyl)-2-(3-fluoro-2-pyridinyl)-3-hydroxy-1-methyl-3H-pyrazol-4-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 170072472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).