4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide

C31H30F7N5O4 — CID 166933703

About 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide

4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide (PubChem CID 166933703) has the molecular formula C31H30F7N5O4 and a molecular weight of 669.60 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide
• PubChem CID: 166933703
• Molecular Formula: C31H30F7N5O4
• Molecular Weight: 669.60 g/mol
• Exact Mass: 669.22
• IUPAC Name: 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3nccc(N4CCN(C)CC4)c3C(F)(F)F)C(=O)C2CNC(=O)c2ccc(OC(F)F)cc2)c(F)c1
• InChI: InChI=1S/C31H30F7N5O4/c1-41-9-11-42(12-10-41)24-7-8-39-27(26(24)31(36,37)38)43-16-21(25-22(32)13-19(46-2)14-23(25)33)20(29(43)45)15-40-28(44)17-3-5-18(6-4-17)47-30(34)35/h3-8,13-14,20-21,30H,9-12,15-16H2,1-2H3,(H,40,44)/t20?,21-/m1/s1
• InChIKey: XQRPDRXQXJZNKK-BPGUCPLFSA-N
• XLogP: 4.92
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.60
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide (CID 166933703) is 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide.

What is the SMILES notation for 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide is COc1cc(F)c([C@@H]2CN(c3nccc(N4CCN(C)CC4)c3C(F)(F)F)C(=O)C2CNC(=O)c2ccc(OC(F)F)cc2)c(F)c1.

What is the InChIKey of 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide?

The InChIKey is XQRPDRXQXJZNKK-BPGUCPLFSA-N. The full InChI is InChI=1S/C31H30F7N5O4/c1-41-9-11-42(12-10-41)24-7-8-39-27(26(24)31(36,37)38)43-16-21(25-22(32)13-19(46-2)14-23(25)33)20(29(43)45)15-40-28(44)17-3-5-18(6-4-17)47-30(34)35/h3-8,13-14,20-21,30H,9-12,15-16H2,1-2H3,(H,40,44)/t20?,21-/m1/s1.

What are the key properties of 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide?

4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide has a molecular weight of 669.60 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 166933703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).