[2-[[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]methyl]-4-pyridinyl]methanol

C30H31F3N2O2 — CID 158363576

About [2-[[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]methyl]-4-pyridinyl]methanol

[2-[[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]methyl]-4-pyridinyl]methanol (PubChem CID 158363576) has the molecular formula C30H31F3N2O2 and a molecular weight of 508.58 g/mol. Its IUPAC name is [2-[[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]methyl]-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: [2-[[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]methyl]-4-pyridinyl]methanol
• PubChem CID: 158363576
• Molecular Formula: C30H31F3N2O2
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.23
• IUPAC Name: [2-[[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]methyl]-4-pyridinyl]methanol
• SMILES: C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCc3cc(CO)ccn3)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C30H31F3N2O2/c1-18-10-24-23-7-5-4-6-20(23)12-25(24)29(35(18)17-30(2,3)33)28-26(31)13-22(14-27(28)32)37-16-21-11-19(15-36)8-9-34-21/h4-9,11,13-14,18,29,36H,10,12,15-17H2,1-3H3/t18-,29+/m1/s1
• InChIKey: GTTJTXDZAVZAHD-LBEKAKSKSA-N
• XLogP: 6.32
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[[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]methyl]-4-pyridinyl]methanol?

The IUPAC name of [2-[[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]methyl]-4-pyridinyl]methanol (CID 158363576) is [2-[[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]methyl]-4-pyridinyl]methanol.

What is the SMILES notation for [2-[[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]methyl]-4-pyridinyl]methanol?

The canonical SMILES for [2-[[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]methyl]-4-pyridinyl]methanol is C[C@@H]1CC2=C(Cc3ccccc32)[C@@H](c2c(F)cc(OCc3cc(CO)ccn3)cc2F)N1CC(C)(C)F.

What is the InChIKey of [2-[[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]methyl]-4-pyridinyl]methanol?

The InChIKey is GTTJTXDZAVZAHD-LBEKAKSKSA-N. The full InChI is InChI=1S/C30H31F3N2O2/c1-18-10-24-23-7-5-4-6-20(23)12-25(24)29(35(18)17-30(2,3)33)28-26(31)13-22(14-27(28)32)37-16-21-11-19(15-36)8-9-34-21/h4-9,11,13-14,18,29,36H,10,12,15-17H2,1-3H3/t18-,29+/m1/s1.

What are the key properties of [2-[[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]methyl]-4-pyridinyl]methanol?

[2-[[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]methyl]-4-pyridinyl]methanol has a molecular weight of 508.58 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[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]methyl]-4-pyridinyl]methanol is sourced from PubChem (CID 158363576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).