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

C29H34F4N2O3 — CID 157225366

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

(2S)-3-[(1S,3S)-3-(difluoromethyl)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid (PubChem CID 157225366) has the molecular formula C29H34F4N2O3 and a molecular weight of 534.59 g/mol. Its IUPAC name is (2S)-3-[(1S,3S)-3-(difluoromethyl)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(1S,3S)-3-(difluoromethyl)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
• PubChem CID: 157225366
• Molecular Formula: C29H34F4N2O3
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.25
• IUPAC Name: (2S)-3-[(1S,3S)-3-(difluoromethyl)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-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)N1C[C@H](C)C(=O)O)c1ccccc1C2
• InChI: InChI=1S/C29H34F4N2O3/c1-17(29(36)37)16-35-24(28(32)33)15-21-20-7-4-3-6-19(20)14-22(21)27(35)26-18(2)25(9-8-23(26)31)38-13-12-34-11-5-10-30/h3-4,6-9,17,24,27-28,34H,5,10-16H2,1-2H3,(H,36,37)/t17-,24-,27-/m0/s1
• InChIKey: ATLYBUHTQOYKNQ-ZWAUOJDLSA-N
• XLogP: 5.57
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	5.57
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)-3-(difluoromethyl)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[(1S,3S)-3-(difluoromethyl)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid (CID 157225366) is (2S)-3-[(1S,3S)-3-(difluoromethyl)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid.

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

The canonical SMILES for (2S)-3-[(1S,3S)-3-(difluoromethyl)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-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)N1C[C@H](C)C(=O)O)c1ccccc1C2.

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

The InChIKey is ATLYBUHTQOYKNQ-ZWAUOJDLSA-N. The full InChI is InChI=1S/C29H34F4N2O3/c1-17(29(36)37)16-35-24(28(32)33)15-21-20-7-4-3-6-19(20)14-22(21)27(35)26-18(2)25(9-8-23(26)31)38-13-12-34-11-5-10-30/h3-4,6-9,17,24,27-28,34H,5,10-16H2,1-2H3,(H,36,37)/t17-,24-,27-/m0/s1.

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

(2S)-3-[(1S,3S)-3-(difluoromethyl)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid has a molecular weight of 534.59 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(1S,3S)-3-(difluoromethyl)-1-[6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]-2-methylphenyl]-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 157225366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).