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

C32H33F4N5O5 — CID 162437538

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

4-(difluoromethoxy)-N-[(4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 162437538) has the molecular formula C32H33F4N5O5 and a molecular weight of 643.64 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[(4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 162437538
• Molecular Formula: C32H33F4N5O5
• Molecular Weight: 643.64 g/mol
• Exact Mass: 643.24
• IUPAC Name: 4-(difluoromethoxy)-N-[(4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(N2C[C@@H]3C[C@H]2CN3C)nc(N2C(=O)C(NC(=O)c3ccc(OC(F)F)cc3)[C@H](c3c(F)cc(OC)cc3F)[C@H]2C)c1
• InChI: InChI=1S/C32H33F4N5O5/c1-16-27(28-23(33)10-21(44-3)11-24(28)34)29(38-30(42)17-5-7-20(8-6-17)46-32(35)36)31(43)41(16)26-13-22(45-4)12-25(37-26)40-15-18-9-19(40)14-39(18)2/h5-8,10-13,16,18-19,27,29,32H,9,14-15H2,1-4H3,(H,38,42)/t16-,18+,19+,27+,29?/m1/s1
• InChIKey: XVWYHUTXPCXVPV-USAZXSRASA-N
• XLogP: 4.19
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.64
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(difluoromethoxy)-N-[(4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide (CID 162437538) is 4-(difluoromethoxy)-N-[(4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 4-(difluoromethoxy)-N-[(4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide is COc1cc(N2C[C@@H]3C[C@H]2CN3C)nc(N2C(=O)C(NC(=O)c3ccc(OC(F)F)cc3)[C@H](c3c(F)cc(OC)cc3F)[C@H]2C)c1.

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

The InChIKey is XVWYHUTXPCXVPV-USAZXSRASA-N. The full InChI is InChI=1S/C32H33F4N5O5/c1-16-27(28-23(33)10-21(44-3)11-24(28)34)29(38-30(42)17-5-7-20(8-6-17)46-32(35)36)31(43)41(16)26-13-22(45-4)12-25(37-26)40-15-18-9-19(40)14-39(18)2/h5-8,10-13,16,18-19,27,29,32H,9,14-15H2,1-4H3,(H,38,42)/t16-,18+,19+,27+,29?/m1/s1.

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

4-(difluoromethoxy)-N-[(4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 643.64 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[(4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 162437538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).