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

C29H27F4N5O6 — CID 162436878

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

4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide (PubChem CID 162436878) has the molecular formula C29H27F4N5O6 and a molecular weight of 617.56 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
• PubChem CID: 162436878
• Molecular Formula: C29H27F4N5O6
• Molecular Weight: 617.56 g/mol
• Exact Mass: 617.19
• IUPAC Name: 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide
• SMILES: COc1cc(N2CCOCC2)nc(-n2c(=O)c(NC(=O)c3ccc(OC(F)F)cc3)c(-c3c(F)cc(OC)cc3F)n2C)c1
• InChI: InChI=1S/C29H27F4N5O6/c1-36-26(24-20(30)12-18(41-2)13-21(24)31)25(35-27(39)16-4-6-17(7-5-16)44-29(32)33)28(40)38(36)23-15-19(42-3)14-22(34-23)37-8-10-43-11-9-37/h4-7,12-15,29H,8-11H2,1-3H3,(H,35,39)
• InChIKey: IMMJUZIXQQLKLG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 109.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide (CID 162436878) is 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-6-morpholin-4-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-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide is COc1cc(N2CCOCC2)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-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide?

The InChIKey is IMMJUZIXQQLKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N5O6/c1-36-26(24-20(30)12-18(41-2)13-21(24)31)25(35-27(39)16-4-6-17(7-5-16)44-29(32)33)28(40)38(36)23-15-19(42-3)14-22(34-23)37-8-10-43-11-9-37/h4-7,12-15,29H,8-11H2,1-3H3,(H,35,39).

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

4-(difluoromethoxy)-N-[3-(2,6-difluoro-4-methoxyphenyl)-1-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide has a molecular weight of 617.56 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 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-(4-methoxy-6-morpholin-4-yl-2-pyridinyl)-2-methyl-5-oxopyrazol-4-yl]benzamide is sourced from PubChem (CID 162436878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).