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

C30H28F5N5O4 — CID 169319017

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319017) has the molecular formula C30H28F5N5O4 and a molecular weight of 617.58 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-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-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169319017
• Molecular Formula: C30H28F5N5O4
• Molecular Weight: 617.58 g/mol
• Exact Mass: 617.21
• IUPAC Name: 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3nc(N4C[C@H]5C[C@@H]4CN5C)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
• InChI: InChI=1S/C30H28F5N5O4/c1-38-12-17-9-16(38)13-39(17)24-8-7-21(31)27(36-24)40-14-20(25-22(32)10-19(43-2)11-23(25)33)26(29(40)42)37-28(41)15-3-5-18(6-4-15)44-30(34)35/h3-8,10-11,16-17,20,26,30H,9,12-14H2,1-2H3,(H,37,41)/t16-,17-,20+,26+/m1/s1
• InChIKey: GHGZWWXVSHWYME-HVIULFBWSA-N
• XLogP: 3.93
• 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	617.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-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-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319017) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-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-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-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-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nc(N4C[C@H]5C[C@@H]4CN5C)ccc3F)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.

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

The InChIKey is GHGZWWXVSHWYME-HVIULFBWSA-N. The full InChI is InChI=1S/C30H28F5N5O4/c1-38-12-17-9-16(38)13-39(17)24-8-7-21(31)27(36-24)40-14-20(25-22(32)10-19(43-2)11-23(25)33)26(29(40)42)37-28(41)15-3-5-18(6-4-15)44-30(34)35/h3-8,10-11,16-17,20,26,30H,9,12-14H2,1-2H3,(H,37,41)/t16-,17-,20+,26+/m1/s1.

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 617.58 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-fluoro-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).