(3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid

C36H42F5N3O4 — CID 176789728

About (3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid

(3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid (PubChem CID 176789728) has the molecular formula C36H42F5N3O4 and a molecular weight of 675.74 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
• PubChem CID: 176789728
• Molecular Formula: C36H42F5N3O4
• Molecular Weight: 675.74 g/mol
• Exact Mass: 675.31
• IUPAC Name: (3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid
• SMILES: Cc1cc(F)cc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c(F)c2c1CCC2
• InChI: InChI=1S/C36H42F5N3O4/c1-19(2)12-30(44-18-22(10-11-43(5)6)28(16-31(44)45)36(39,40)41)35(48)42-29(17-32(46)47)27-15-26(24-8-7-9-25(24)34(27)38)33-20(3)13-23(37)14-21(33)4/h13-16,18-19,29-30H,7-12,17H2,1-6H3,(H,42,48)(H,46,47)/t29-,30-/m1/s1
• InChIKey: KKSDWYFKTTUWCH-LOYHVIPDSA-N
• XLogP: 6.94
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.74
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?

The IUPAC name of (3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid (CID 176789728) is (3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid.

What is the SMILES notation for (3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?

The canonical SMILES for (3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid is Cc1cc(F)cc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)c(F)c2c1CCC2.

What is the InChIKey of (3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?

The InChIKey is KKSDWYFKTTUWCH-LOYHVIPDSA-N. The full InChI is InChI=1S/C36H42F5N3O4/c1-19(2)12-30(44-18-22(10-11-43(5)6)28(16-31(44)45)36(39,40)41)35(48)42-29(17-32(46)47)27-15-26(24-8-7-9-25(24)34(27)38)33-20(3)13-23(37)14-21(33)4/h13-16,18-19,29-30H,7-12,17H2,1-6H3,(H,42,48)(H,46,47)/t29-,30-/m1/s1.

What are the key properties of (3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid?

(3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid has a molecular weight of 675.74 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[4-fluoro-7-(4-fluoro-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-5-yl]propanoic acid is sourced from PubChem (CID 176789728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).