4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide

C28H27F4N3O5 — CID 169319375

About 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide (PubChem CID 169319375) has the molecular formula C28H27F4N3O5 and a molecular weight of 561.53 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide
• PubChem CID: 169319375
• Molecular Formula: C28H27F4N3O5
• Molecular Weight: 561.53 g/mol
• Exact Mass: 561.19
• IUPAC Name: 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(OC(F)F)cc3)C(=O)N(c3ncccc3OC(C)C)[C@H]2C)c(F)c1
• InChI: InChI=1S/C28H27F4N3O5/c1-14(2)39-21-6-5-11-33-25(21)35-15(3)22(23-19(29)12-18(38-4)13-20(23)30)24(27(35)37)34-26(36)16-7-9-17(10-8-16)40-28(31)32/h5-15,22,24,28H,1-4H3,(H,34,36)/t15-,22-,24-/m0/s1
• InChIKey: DMJTXDJZPNBZCH-PPYUERFYSA-N
• XLogP: 5.07
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide (CID 169319375) is 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide is COc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(OC(F)F)cc3)C(=O)N(c3ncccc3OC(C)C)[C@H]2C)c(F)c1.

What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide?

The InChIKey is DMJTXDJZPNBZCH-PPYUERFYSA-N. The full InChI is InChI=1S/C28H27F4N3O5/c1-14(2)39-21-6-5-11-33-25(21)35-15(3)22(23-19(29)12-18(38-4)13-20(23)30)24(27(35)37)34-26(36)16-7-9-17(10-8-16)40-28(31)32/h5-15,22,24,28H,1-4H3,(H,34,36)/t15-,22-,24-/m0/s1.

What are the key properties of 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide?

4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide has a molecular weight of 561.53 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).