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

C30H30F4N6O5 — CID 162436880

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

4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide (PubChem CID 162436880) has the molecular formula C30H30F4N6O5 and a molecular weight of 630.60 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
• PubChem CID: 162436880
• Molecular Formula: C30H30F4N6O5
• Molecular Weight: 630.60 g/mol
• Exact Mass: 630.22
• IUPAC Name: 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide
• SMILES: COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cccc(N4CCN(CCO)CC4)n3)n2C)c(F)c1
• InChI: InChI=1S/C30H30F4N6O5/c1-37-27(25-21(31)16-20(44-2)17-22(25)32)26(36-28(42)18-6-8-19(9-7-18)45-30(33)34)29(43)40(37)24-5-3-4-23(35-24)39-12-10-38(11-13-39)14-15-41/h3-9,16-17,30,41H,10-15H2,1-2H3,(H,36,42)
• InChIKey: DHXWHZUFTFPPCS-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 114.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
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-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide (CID 162436880) is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-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-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide is COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3cccc(N4CCN(CCO)CC4)n3)n2C)c(F)c1.

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

The InChIKey is DHXWHZUFTFPPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N6O5/c1-37-27(25-21(31)16-20(44-2)17-22(25)32)26(36-28(42)18-6-8-19(9-7-18)45-30(33)34)29(43)40(37)24-5-3-4-23(35-24)39-12-10-38(11-13-39)14-15-41/h3-9,16-17,30,41H,10-15H2,1-2H3,(H,36,42).

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

4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide has a molecular weight of 630.60 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 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-[4-(2-hydroxyethyl)piperazin-1-yl]-2-pyridinyl]-2-methyl-5-oxopyrazol-4-yl]benzamide is sourced from PubChem (CID 162436880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).