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

C28H31ClF4N2O3 — CID 158831329

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

(2S)-3-[(1S,3S)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid (PubChem CID 158831329) has the molecular formula C28H31ClF4N2O3 and a molecular weight of 555.01 g/mol. Its IUPAC name is (2S)-3-[(1S,3S)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(1S,3S)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
• PubChem CID: 158831329
• Molecular Formula: C28H31ClF4N2O3
• Molecular Weight: 555.01 g/mol
• Exact Mass: 554.20
• IUPAC Name: (2S)-3-[(1S,3S)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
• SMILES: C[C@@H](CN1[C@H](c2c(F)ccc(OCCNCCCF)c2Cl)C2=C(C[C@H]1C(F)F)c1ccccc1C2)C(=O)O
• InChI: InChI=1S/C28H31ClF4N2O3/c1-16(28(36)37)15-35-22(27(32)33)14-19-18-6-3-2-5-17(18)13-20(19)26(35)24-21(31)7-8-23(25(24)29)38-12-11-34-10-4-9-30/h2-3,5-8,16,22,26-27,34H,4,9-15H2,1H3,(H,36,37)/t16-,22-,26-/m0/s1
• InChIKey: IXBSNWOIIAXYGZ-YZKRRQQXSA-N
• XLogP: 5.92
• 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	555.01
LogP ≤ 5	5.92
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-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[(1S,3S)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid (CID 158831329) is (2S)-3-[(1S,3S)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-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-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[(1S,3S)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid is C[C@@H](CN1[C@H](c2c(F)ccc(OCCNCCCF)c2Cl)C2=C(C[C@H]1C(F)F)c1ccccc1C2)C(=O)O.

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

The InChIKey is IXBSNWOIIAXYGZ-YZKRRQQXSA-N. The full InChI is InChI=1S/C28H31ClF4N2O3/c1-16(28(36)37)15-35-22(27(32)33)14-19-18-6-3-2-5-17(18)13-20(19)26(35)24-21(31)7-8-23(25(24)29)38-12-11-34-10-4-9-30/h2-3,5-8,16,22,26-27,34H,4,9-15H2,1H3,(H,36,37)/t16-,22-,26-/m0/s1.

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

(2S)-3-[(1S,3S)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid has a molecular weight of 555.01 g/mol, XLogP of 5.92, 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)-1-[2-chloro-6-fluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 158831329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).