(3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid

C35H42F3N3O4 — CID 170027918

About (3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid

(3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid (PubChem CID 170027918) has the molecular formula C35H42F3N3O4 and a molecular weight of 625.73 g/mol. Its IUPAC name is (3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid.

Molecular Properties

• Compound Name: (3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid
• PubChem CID: 170027918
• Molecular Formula: C35H42F3N3O4
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.31
• IUPAC Name: (3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid
• SMILES: Cc1cccc(C)c1-c1cc(F)c(F)c([C@@H](CCC(=O)[C@H](CC(C)C)n2nc(CCN3CC(F)C3)cc(C)c2=O)CC(=O)O)c1
• InChI: InChI=1S/C35H42F3N3O4/c1-20(2)13-30(41-35(45)23(5)14-27(39-41)11-12-40-18-26(36)19-40)31(42)10-9-24(17-32(43)44)28-15-25(16-29(37)34(28)38)33-21(3)7-6-8-22(33)4/h6-8,14-16,20,24,26,30H,9-13,17-19H2,1-5H3,(H,43,44)/t24-,30-/m0/s1
• InChIKey: OZNPRDLMFNYEPR-NGQVCNFZSA-N
• XLogP: 6.50
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid?

The IUPAC name of (3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid (CID 170027918) is (3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid.

What is the SMILES notation for (3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid?

The canonical SMILES for (3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid is Cc1cccc(C)c1-c1cc(F)c(F)c([C@@H](CCC(=O)[C@H](CC(C)C)n2nc(CCN3CC(F)C3)cc(C)c2=O)CC(=O)O)c1.

What is the InChIKey of (3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid?

The InChIKey is OZNPRDLMFNYEPR-NGQVCNFZSA-N. The full InChI is InChI=1S/C35H42F3N3O4/c1-20(2)13-30(41-35(45)23(5)14-27(39-41)11-12-40-18-26(36)19-40)31(42)10-9-24(17-32(43)44)28-15-25(16-29(37)34(28)38)33-21(3)7-6-8-22(33)4/h6-8,14-16,20,24,26,30H,9-13,17-19H2,1-5H3,(H,43,44)/t24-,30-/m0/s1.

What are the key properties of (3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid?

(3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid has a molecular weight of 625.73 g/mol, XLogP of 6.50, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]-7-[3-[2-(3-fluoroazetidin-1-yl)ethyl]-5-methyl-6-oxopyridazin-1-yl]-9-methyl-6-oxodecanoic acid is sourced from PubChem (CID 170027918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).