4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

C31H28F7N5O4 — CID 162437511

About 4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 162437511) has the molecular formula C31H28F7N5O4 and a molecular weight of 667.58 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 162437511
• Molecular Formula: C31H28F7N5O4
• Molecular Weight: 667.58 g/mol
• Exact Mass: 667.20
• IUPAC Name: 4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3ccnc(N4C[C@@H]5C[C@H]4CN5C)c3C(F)(F)F)C(=O)C2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
• InChI: InChI=1S/C31H28F7N5O4/c1-41-12-17-9-16(41)13-42(17)27-25(31(36,37)38)23(7-8-39-27)43-14-20(24-21(32)10-19(46-2)11-22(24)33)26(29(43)45)40-28(44)15-3-5-18(6-4-15)47-30(34)35/h3-8,10-11,16-17,20,26,30H,9,12-14H2,1-2H3,(H,40,44)/t16-,17-,20-,26?/m0/s1
• InChIKey: ZJLJWMXFCDCULI-NIJKXSMASA-N
• XLogP: 4.81
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.58
LogP ≤ 5	4.81
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-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 162437511) is 4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3ccnc(N4C[C@@H]5C[C@H]4CN5C)c3C(F)(F)F)C(=O)C2NC(=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-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The InChIKey is ZJLJWMXFCDCULI-NIJKXSMASA-N. The full InChI is InChI=1S/C31H28F7N5O4/c1-41-12-17-9-16(41)13-42(17)27-25(31(36,37)38)23(7-8-39-27)43-14-20(24-21(32)10-19(46-2)11-22(24)33)26(29(43)45)40-28(44)15-3-5-18(6-4-15)47-30(34)35/h3-8,10-11,16-17,20,26,30H,9,12-14H2,1-2H3,(H,40,44)/t16-,17-,20-,26?/m0/s1.

What are the key properties of 4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

4-(difluoromethoxy)-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 667.58 g/mol, XLogP of 4.81, 8 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-[2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-(trifluoromethyl)-4-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 162437511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).