3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol

C27H30F6N2O2 — CID 148545801

About 3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol

3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol (PubChem CID 148545801) has the molecular formula C27H30F6N2O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is 3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol.

Molecular Properties

• Compound Name: 3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol
• PubChem CID: 148545801
• Molecular Formula: C27H30F6N2O2
• Molecular Weight: 528.54 g/mol
• Exact Mass: 528.22
• IUPAC Name: 3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol
• SMILES: C[C@@H]1CC2=C(Cc3cc(F)ccc32)[C@@H](c2c(F)ccc(OCCNCCCF)c2F)N1CC(F)(F)CO
• InChI: InChI=1S/C27H30F6N2O2/c1-16-11-20-19-4-3-18(29)12-17(19)13-21(20)26(35(16)14-27(32,33)15-36)24-22(30)5-6-23(25(24)31)37-10-9-34-8-2-7-28/h3-6,12,16,26,34,36H,2,7-11,13-15H2,1H3/t16-,26+/m1/s1
• InChIKey: MTBKQJFRPDAEHF-DXPJPUQTSA-N
• XLogP: 5.20
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.54
LogP ≤ 5	5.20
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 3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol?

The IUPAC name of 3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol (CID 148545801) is 3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol.

What is the SMILES notation for 3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol?

The canonical SMILES for 3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol is C[C@@H]1CC2=C(Cc3cc(F)ccc32)[C@@H](c2c(F)ccc(OCCNCCCF)c2F)N1CC(F)(F)CO.

What is the InChIKey of 3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol?

The InChIKey is MTBKQJFRPDAEHF-DXPJPUQTSA-N. The full InChI is InChI=1S/C27H30F6N2O2/c1-16-11-20-19-4-3-18(29)12-17(19)13-21(20)26(35(16)14-27(32,33)15-36)24-22(30)5-6-23(25(24)31)37-10-9-34-8-2-7-28/h3-6,12,16,26,34,36H,2,7-11,13-15H2,1H3/t16-,26+/m1/s1.

What are the key properties of 3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol?

3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol has a molecular weight of 528.54 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3R)-1-[2,6-difluoro-3-[2-(3-fluoropropylamino)ethoxy]phenyl]-7-fluoro-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 148545801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).