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

C30H28F4N4O6 — CID 162437030

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

4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide (PubChem CID 162437030) has the molecular formula C30H28F4N4O6 and a molecular weight of 616.57 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
• PubChem CID: 162437030
• Molecular Formula: C30H28F4N4O6
• Molecular Weight: 616.57 g/mol
• Exact Mass: 616.19
• IUPAC Name: 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide
• SMILES: COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cc(OCC4CCCO4)cc(C)n3)n2C)c(F)c1
• InChI: InChI=1S/C30H28F4N4O6/c1-16-11-21(43-15-19-5-4-10-42-19)14-24(35-16)38-29(40)26(36-28(39)17-6-8-18(9-7-17)44-30(33)34)27(37(38)2)25-22(31)12-20(41-3)13-23(25)32/h6-9,11-14,19,30H,4-5,10,15H2,1-3H3,(H,36,39)
• InChIKey: MHKFMHRODSNXKY-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 105.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.57
LogP ≤ 5	5.24
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-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide (CID 162437030) is 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-(oxolan-2-ylmethoxy)-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-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide is COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cc(OCC4CCCO4)cc(C)n3)n2C)c(F)c1.

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

The InChIKey is MHKFMHRODSNXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O6/c1-16-11-21(43-15-19-5-4-10-42-19)14-24(35-16)38-29(40)26(36-28(39)17-6-8-18(9-7-17)44-30(33)34)27(37(38)2)25-22(31)12-20(41-3)13-23(25)32/h6-9,11-14,19,30H,4-5,10,15H2,1-3H3,(H,36,39).

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

4-(difluoromethoxy)-N-[5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide has a molecular weight of 616.57 g/mol, XLogP of 5.24, 10 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-methyl-4-(oxolan-2-ylmethoxy)-2-pyridinyl]-3-oxopyrazol-4-yl]benzamide is sourced from PubChem (CID 162437030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).