N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

C27H31F5N4O — CID 166847914

About N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine

N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (PubChem CID 166847914) has the molecular formula C27H31F5N4O and a molecular weight of 522.56 g/mol. Its IUPAC name is N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.

Molecular Properties

• Compound Name: N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
• PubChem CID: 166847914
• Molecular Formula: C27H31F5N4O
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
• SMILES: COC(F)(F)CN1C(C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(NC2CN(CCCF)C2)cc1F
• InChI: InChI=1S/C27H31F5N4O/c1-16-10-20-19-6-3-4-7-23(19)34-25(20)26(36(16)15-27(31,32)37-2)24-21(29)11-17(12-22(24)30)33-18-13-35(14-18)9-5-8-28/h3-4,6-7,11-12,16,18,26,33-34H,5,8-10,13-15H2,1-2H3/t16?,26-/m1/s1
• InChIKey: CHBZJDDMMGTSEZ-IIVOFZELSA-N
• XLogP: 5.48
• TPSA: 43.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	5.48
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-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine?

The IUPAC name of N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine (CID 166847914) is N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine.

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

The canonical SMILES for N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is COC(F)(F)CN1C(C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(NC2CN(CCCF)C2)cc1F.

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

The InChIKey is CHBZJDDMMGTSEZ-IIVOFZELSA-N. The full InChI is InChI=1S/C27H31F5N4O/c1-16-10-20-19-6-3-4-7-23(19)34-25(20)26(36(16)15-27(31,32)37-2)24-21(29)11-17(12-22(24)30)33-18-13-35(14-18)9-5-8-28/h3-4,6-7,11-12,16,18,26,33-34H,5,8-10,13-15H2,1-2H3/t16?,26-/m1/s1.

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

N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine has a molecular weight of 522.56 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine is sourced from PubChem (CID 166847914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).