2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid

C30H39F5N4O3 — CID 153378696

About 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid

2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid (PubChem CID 153378696) has the molecular formula C30H39F5N4O3 and a molecular weight of 598.66 g/mol. Its IUPAC name is 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid
• PubChem CID: 153378696
• Molecular Formula: C30H39F5N4O3
• Molecular Weight: 598.66 g/mol
• Exact Mass: 598.29
• IUPAC Name: 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid
• SMILES: CC1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO.CCC(=O)O.FCCCN1CC(Nc2cc(F)cc(F)c2)C1
• InChI: InChI=1S/C15H18F2N2O.C12H15F3N2.C3H6O2/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;13-2-1-3-17-7-12(8-17)16-11-5-9(14)4-10(15)6-11;1-2-3(4)5/h2-5,10,18,20H,6-9H2,1H3;4-6,12,16H,1-3,7-8H2;2H2,1H3,(H,4,5)
• InChIKey: NKJRPQDSYLSTPY-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 91.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.66
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid?

The IUPAC name of 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid (CID 153378696) is 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid.

What is the SMILES notation for 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid?

The canonical SMILES for 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid is CC1Cc2c([nH]c3ccccc23)CN1CC(F)(F)CO.CCC(=O)O.FCCCN1CC(Nc2cc(F)cc(F)c2)C1.

What is the InChIKey of 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid?

The InChIKey is NKJRPQDSYLSTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O.C12H15F3N2.C3H6O2/c1-10-6-12-11-4-2-3-5-13(11)18-14(12)7-19(10)8-15(16,17)9-20;13-2-1-3-17-7-12(8-17)16-11-5-9(14)4-10(15)6-11;1-2-3(4)5/h2-5,10,18,20H,6-9H2,1H3;4-6,12,16H,1-3,7-8H2;2H2,1H3,(H,4,5).

What are the key properties of 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid?

2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid has a molecular weight of 598.66 g/mol, XLogP of 5.44, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-3-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol;N-(3,5-difluorophenyl)-1-(3-fluoropropyl)azetidin-3-amine;propanoic acid is sourced from PubChem (CID 153378696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).