N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine

C29H34F2N4 — CID 164561480

About N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine

N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine (PubChem CID 164561480) has the molecular formula C29H34F2N4 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine.

Molecular Properties

• Compound Name: N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine
• PubChem CID: 164561480
• Molecular Formula: C29H34F2N4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.28
• IUPAC Name: N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CN(CC(C)(F)F)C3)cc2)N1C12CC(C1)C2
• InChI: InChI=1S/C29H34F2N4/c1-18-11-24-23-5-3-4-6-25(23)33-26(24)27(35(18)29-12-19(13-29)14-29)20-7-9-21(10-8-20)32-22-15-34(16-22)17-28(2,30)31/h3-10,18-19,22,27,32-33H,11-17H2,1-2H3/t18-,19?,27-,29?/m1/s1
• InChIKey: IRPZMRLSEHLSGH-YZADIRCLSA-N
• XLogP: 5.81
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine?

The IUPAC name of N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine (CID 164561480) is N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine.

What is the SMILES notation for N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine?

The canonical SMILES for N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(NC3CN(CC(C)(F)F)C3)cc2)N1C12CC(C1)C2.

What is the InChIKey of N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine?

The InChIKey is IRPZMRLSEHLSGH-YZADIRCLSA-N. The full InChI is InChI=1S/C29H34F2N4/c1-18-11-24-23-5-3-4-6-25(23)33-26(24)27(35(18)29-12-19(13-29)14-29)20-7-9-21(10-8-20)32-22-15-34(16-22)17-28(2,30)31/h3-10,18-19,22,27,32-33H,11-17H2,1-2H3/t18-,19?,27-,29?/m1/s1.

What are the key properties of N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine?

N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine has a molecular weight of 476.62 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3R)-2-(1-bicyclo[1.1.1]pentanyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(2,2-difluoropropyl)azetidin-3-amine is sourced from PubChem (CID 164561480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).