(3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid

C34H39F4N3O3 — CID 165388835

About (3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid

(3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid (PubChem CID 165388835) has the molecular formula C34H39F4N3O3 and a molecular weight of 613.70 g/mol. Its IUPAC name is (3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
• PubChem CID: 165388835
• Molecular Formula: C34H39F4N3O3
• Molecular Weight: 613.70 g/mol
• Exact Mass: 613.29
• IUPAC Name: (3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid
• SMILES: Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NCC(CC2CC2)n2cc(CCN3CC(F)C3)cc(F)c2=O)c1F
• InChI: InChI=1S/C34H39F4N3O3/c1-19-9-25(35)10-20(2)32(19)24-8-21(3)33(38)28(13-24)30(14-31(42)43)39-15-27(11-22-4-5-22)41-16-23(12-29(37)34(41)44)6-7-40-17-26(36)18-40/h8-10,12-13,16,22,26-27,30,39H,4-7,11,14-15,17-18H2,1-3H3,(H,42,43)/t27?,30-/m0/s1
• InChIKey: UVZWLVUNZMTAMK-MILIPEGGSA-N
• XLogP: 6.20
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.70
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid?

The IUPAC name of (3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid (CID 165388835) is (3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid is Cc1cc(-c2c(C)cc(F)cc2C)cc([C@H](CC(=O)O)NCC(CC2CC2)n2cc(CCN3CC(F)C3)cc(F)c2=O)c1F.

What is the InChIKey of (3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid?

The InChIKey is UVZWLVUNZMTAMK-MILIPEGGSA-N. The full InChI is InChI=1S/C34H39F4N3O3/c1-19-9-25(35)10-20(2)32(19)24-8-21(3)33(38)28(13-24)30(14-31(42)43)39-15-27(11-22-4-5-22)41-16-23(12-29(37)34(41)44)6-7-40-17-26(36)18-40/h8-10,12-13,16,22,26-27,30,39H,4-7,11,14-15,17-18H2,1-3H3,(H,42,43)/t27?,30-/m0/s1.

What are the key properties of (3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid?

(3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid has a molecular weight of 613.70 g/mol, XLogP of 6.20, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[3-cyclopropyl-2-[3-fluoro-5-[2-(3-fluoroazetidin-1-yl)ethyl]-2-oxo-1-pyridinyl]propyl]amino]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]propanoic acid is sourced from PubChem (CID 165388835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).