(2S)-3-[(1S,3S)-1-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid

C27H30ClF4N3O3 — CID 158418952

About (2S)-3-[(1S,3S)-1-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid

(2S)-3-[(1S,3S)-1-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid (PubChem CID 158418952) has the molecular formula C27H30ClF4N3O3 and a molecular weight of 556.00 g/mol. Its IUPAC name is (2S)-3-[(1S,3S)-1-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid
• PubChem CID: 158418952
• Molecular Formula: C27H30ClF4N3O3
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.19
• IUPAC Name: (2S)-3-[(1S,3S)-1-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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)cnc(OCCNCCCF)c2Cl)C2=C(C[C@H]1C(F)F)c1ccccc1C2)C(=O)O
• InChI: InChI=1S/C27H30ClF4N3O3/c1-15(27(36)37)14-35-21(25(31)32)12-18-17-6-3-2-5-16(17)11-19(18)24(35)22-20(30)13-34-26(23(22)28)38-10-9-33-8-4-7-29/h2-3,5-6,13,15,21,24-25,33H,4,7-12,14H2,1H3,(H,36,37)/t15-,21-,24-/m0/s1
• InChIKey: HAGFDADSXRJCNE-WIRXAFICSA-N
• XLogP: 5.31
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid (CID 158418952) is (2S)-3-[(1S,3S)-1-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-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)cnc(OCCNCCCF)c2Cl)C2=C(C[C@H]1C(F)F)c1ccccc1C2)C(=O)O.

What is the InChIKey of (2S)-3-[(1S,3S)-1-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

The InChIKey is HAGFDADSXRJCNE-WIRXAFICSA-N. The full InChI is InChI=1S/C27H30ClF4N3O3/c1-15(27(36)37)14-35-21(25(31)32)12-18-17-6-3-2-5-16(17)11-19(18)24(35)22-20(30)13-34-26(23(22)28)38-10-9-33-8-4-7-29/h2-3,5-6,13,15,21,24-25,33H,4,7-12,14H2,1H3,(H,36,37)/t15-,21-,24-/m0/s1.

What are the key properties of (2S)-3-[(1S,3S)-1-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid?

(2S)-3-[(1S,3S)-1-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid has a molecular weight of 556.00 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(1S,3S)-1-[3-chloro-5-fluoro-2-[2-(3-fluoropropylamino)ethoxy]-4-pyridinyl]-3-(difluoromethyl)-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 158418952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).