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

C27H25F4N5O6 — CID 162437115

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

4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethylamino)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide (PubChem CID 162437115) has the molecular formula C27H25F4N5O6 and a molecular weight of 591.52 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethylamino)-4-methoxy-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-hydroxyethylamino)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
• PubChem CID: 162437115
• Molecular Formula: C27H25F4N5O6
• Molecular Weight: 591.52 g/mol
• Exact Mass: 591.17
• IUPAC Name: 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethylamino)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
• SMILES: COc1cc(NCCO)nc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1
• InChI: InChI=1S/C27H25F4N5O6/c1-35-24(22-18(28)10-16(40-2)11-19(22)29)23(34-25(38)14-4-6-15(7-5-14)42-27(30)31)26(39)36(35)21-13-17(41-3)12-20(33-21)32-8-9-37/h4-7,10-13,27,37H,8-9H2,1-3H3,(H,32,33)(H,34,38)
• InChIKey: RRJNTRSFMJIWTD-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 128.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethylamino)-4-methoxy-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-hydroxyethylamino)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide (CID 162437115) is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethylamino)-4-methoxy-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-hydroxyethylamino)-4-methoxy-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-hydroxyethylamino)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide is COc1cc(NCCO)nc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1.

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

The InChIKey is RRJNTRSFMJIWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O6/c1-35-24(22-18(28)10-16(40-2)11-19(22)29)23(34-25(38)14-4-6-15(7-5-14)42-27(30)31)26(39)36(35)21-13-17(41-3)12-20(33-21)32-8-9-37/h4-7,10-13,27,37H,8-9H2,1-3H3,(H,32,33)(H,34,38).

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

4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethylamino)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide has a molecular weight of 591.52 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-(2-hydroxyethylamino)-4-methoxy-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide is sourced from PubChem (CID 162437115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).