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

C31H31F4N5O4 — CID 162437504

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

4-(difluoromethoxy)-N-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 162437504) has the molecular formula C31H31F4N5O4 and a molecular weight of 613.61 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 162437504
• Molecular Formula: C31H31F4N5O4
• Molecular Weight: 613.61 g/mol
• Exact Mass: 613.23
• IUPAC Name: 4-(difluoromethoxy)-N-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@H]2C(NC(=O)c3ccc(OC(F)F)cc3)C(=O)N(c3cccc(N4C[C@@H]5C[C@H]4CN5C)n3)[C@H]2C)c(F)c1
• InChI: InChI=1S/C31H31F4N5O4/c1-16-26(27-22(32)12-21(43-3)13-23(27)33)28(37-29(41)17-7-9-20(10-8-17)44-31(34)35)30(42)40(16)25-6-4-5-24(36-25)39-15-18-11-19(39)14-38(18)2/h4-10,12-13,16,18-19,26,28,31H,11,14-15H2,1-3H3,(H,37,41)/t16-,18-,19-,26-,28?/m0/s1
• InChIKey: WPRDOZUHVLCQAF-WBHZRWHWSA-N
• XLogP: 4.18
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 162437504) is 4-(difluoromethoxy)-N-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 4-(difluoromethoxy)-N-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@H]2C(NC(=O)c3ccc(OC(F)F)cc3)C(=O)N(c3cccc(N4C[C@@H]5C[C@H]4CN5C)n3)[C@H]2C)c(F)c1.

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

The InChIKey is WPRDOZUHVLCQAF-WBHZRWHWSA-N. The full InChI is InChI=1S/C31H31F4N5O4/c1-16-26(27-22(32)12-21(43-3)13-23(27)33)28(37-29(41)17-7-9-20(10-8-17)44-31(34)35)30(42)40(16)25-6-4-5-24(36-25)39-15-18-11-19(39)14-38(18)2/h4-10,12-13,16,18-19,26,28,31H,11,14-15H2,1-3H3,(H,37,41)/t16-,18-,19-,26-,28?/m0/s1.

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

4-(difluoromethoxy)-N-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 613.61 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[(4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 162437504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).