4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline

C27H30F6N4O — CID 164855410

About 4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline

4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline (PubChem CID 164855410) has the molecular formula C27H30F6N4O and a molecular weight of 540.55 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline.

Molecular Properties

• Compound Name: 4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline
• PubChem CID: 164855410
• Molecular Formula: C27H30F6N4O
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.23
• IUPAC Name: 4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline
• SMILES: CC1Cc2c([nH]c3ccccc23)C(c2ccc(NCCN3CC(CF)C3)cc2OC(F)(F)F)N1CC(F)F
• InChI: InChI=1S/C27H30F6N4O/c1-16-10-21-19-4-2-3-5-22(19)35-25(21)26(37(16)15-24(29)30)20-7-6-18(11-23(20)38-27(31,32)33)34-8-9-36-13-17(12-28)14-36/h2-7,11,16-17,24,26,34-35H,8-10,12-15H2,1H3
• InChIKey: ILMFNOFRVOJPST-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 43.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline?

The IUPAC name of 4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline (CID 164855410) is 4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline.

What is the SMILES notation for 4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline?

The canonical SMILES for 4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline is CC1Cc2c([nH]c3ccccc23)C(c2ccc(NCCN3CC(CF)C3)cc2OC(F)(F)F)N1CC(F)F.

What is the InChIKey of 4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline?

The InChIKey is ILMFNOFRVOJPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6N4O/c1-16-10-21-19-4-2-3-5-22(19)35-25(21)26(37(16)15-24(29)30)20-7-6-18(11-23(20)38-27(31,32)33)34-8-9-36-13-17(12-28)14-36/h2-7,11,16-17,24,26,34-35H,8-10,12-15H2,1H3.

What are the key properties of 4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline?

4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline has a molecular weight of 540.55 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[2-[3-(fluoromethyl)azetidin-1-yl]ethyl]-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 164855410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).