N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

C27H29F7N4O — CID 171059599

About N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine

N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 171059599) has the molecular formula C27H29F7N4O and a molecular weight of 558.54 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

• Compound Name: N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
• PubChem CID: 171059599
• Molecular Formula: C27H29F7N4O
• Molecular Weight: 558.54 g/mol
• Exact Mass: 558.22
• IUPAC Name: N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
• SMILES: C[C@@H]1Cc2c([nH]c3ccc(F)cc23)C(c2ccc(NC3CN(CCCF)C3)cc2OC(F)F)N1CC(F)(F)F
• InChI: InChI=1S/C27H29F7N4O/c1-15-9-21-20-10-16(29)3-6-22(20)36-24(21)25(38(15)14-27(32,33)34)19-5-4-17(11-23(19)39-26(30)31)35-18-12-37(13-18)8-2-7-28/h3-6,10-11,15,18,25-26,35-36H,2,7-9,12-14H2,1H3/t15-,25?/m1/s1
• InChIKey: QMLHQHONZFFXLL-FXBVVIMESA-N
• XLogP: 6.26
• TPSA: 43.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.54
LogP ≤ 5	6.26
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 N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The IUPAC name of N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 171059599) is N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine.

What is the SMILES notation for N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The canonical SMILES for N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is C[C@@H]1Cc2c([nH]c3ccc(F)cc23)C(c2ccc(NC3CN(CCCF)C3)cc2OC(F)F)N1CC(F)(F)F.

What is the InChIKey of N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The InChIKey is QMLHQHONZFFXLL-FXBVVIMESA-N. The full InChI is InChI=1S/C27H29F7N4O/c1-15-9-21-20-10-16(29)3-6-22(20)36-24(21)25(38(15)14-27(32,33)34)19-5-4-17(11-23(19)39-26(30)31)35-18-12-37(13-18)8-2-7-28/h3-6,10-11,15,18,25-26,35-36H,2,7-9,12-14H2,1H3/t15-,25?/m1/s1.

What are the key properties of N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine?

N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 558.54 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 171059599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).