2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid

C34H44F3N3O3 — CID 157262070

About 2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid

2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid (PubChem CID 157262070) has the molecular formula C34H44F3N3O3 and a molecular weight of 599.74 g/mol. Its IUPAC name is 2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid
• PubChem CID: 157262070
• Molecular Formula: C34H44F3N3O3
• Molecular Weight: 599.74 g/mol
• Exact Mass: 599.33
• IUPAC Name: 2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid
• SMILES: C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCCCCCN3CCN(CC(=O)O)CC3)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C34H44F3N3O3/c1-23-17-27-26-10-6-5-9-24(26)18-28(27)33(40(23)22-34(2,3)37)32-29(35)19-25(20-30(32)36)43-16-8-4-7-11-38-12-14-39(15-13-38)21-31(41)42/h5-6,9-10,19-20,23,33H,4,7-8,11-18,21-22H2,1-3H3,(H,41,42)/t23-,33+/m1/s1
• InChIKey: AXOPNNBOURQQRR-NHRFMIRVSA-N
• XLogP: 6.11
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.74
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
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 2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid (CID 157262070) is 2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCCCCCN3CCN(CC(=O)O)CC3)cc2F)N1CC(C)(C)F.

What is the InChIKey of 2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid?

The InChIKey is AXOPNNBOURQQRR-NHRFMIRVSA-N. The full InChI is InChI=1S/C34H44F3N3O3/c1-23-17-27-26-10-6-5-9-24(26)18-28(27)33(40(23)22-34(2,3)37)32-29(35)19-25(20-30(32)36)43-16-8-4-7-11-38-12-14-39(15-13-38)21-31(41)42/h5-6,9-10,19-20,23,33H,4,7-8,11-18,21-22H2,1-3H3,(H,41,42)/t23-,33+/m1/s1.

What are the key properties of 2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid?

2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid has a molecular weight of 599.74 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]pentyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 157262070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).