(2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid

C29H33F5N2O3 — CID 147296326

About (2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid

(2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid (PubChem CID 147296326) has the molecular formula C29H33F5N2O3 and a molecular weight of 552.58 g/mol. Its IUPAC name is (2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
• PubChem CID: 147296326
• Molecular Formula: C29H33F5N2O3
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.24
• IUPAC Name: (2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
• SMILES: Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1C2=C(C[C@@H](C(F)(F)F)N1C[C@H](C)C(=O)O)c1ccccc1C2
• InChI: InChI=1S/C29H33F5N2O3/c1-17(28(37)38)16-36-25(29(32,33)34)15-21-20-7-4-3-6-19(20)14-22(21)27(36)26-18(2)24(9-8-23(26)31)39-13-12-35-11-5-10-30/h3-4,6-9,17,25,27,35H,5,10-16H2,1-2H3,(H,37,38)/t17-,25-,27-/m0/s1
• InChIKey: CVEROBJWFBTQMB-CCXQXCJASA-N
• XLogP: 5.87
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid (CID 147296326) is (2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid is Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1C2=C(C[C@@H](C(F)(F)F)N1C[C@H](C)C(=O)O)c1ccccc1C2.

What is the InChIKey of (2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

The InChIKey is CVEROBJWFBTQMB-CCXQXCJASA-N. The full InChI is InChI=1S/C29H33F5N2O3/c1-17(28(37)38)16-36-25(29(32,33)34)15-21-20-7-4-3-6-19(20)14-22(21)27(36)26-18(2)24(9-8-23(26)31)39-13-12-35-11-5-10-30/h3-4,6-9,17,25,27,35H,5,10-16H2,1-2H3,(H,37,38)/t17-,25-,27-/m0/s1.

What are the key properties of (2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

(2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid has a molecular weight of 552.58 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(1S,3S)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-3-(trifluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 147296326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).