N-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine

C28H32F6N4 — CID 166849369

About N-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine

N-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine (PubChem CID 166849369) has the molecular formula C28H32F6N4 and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: N-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine
• PubChem CID: 166849369
• Molecular Formula: C28H32F6N4
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.25
• IUPAC Name: N-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine
• SMILES: CC1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(F)(F)F)c(F)c2)CN1CCCF
• InChI: InChI=1S/C28H32F6N4/c1-16-10-19(14-37(16)9-5-8-29)35-18-12-22(30)25(23(31)13-18)27-26-21(20-6-3-4-7-24(20)36-26)11-17(2)38(27)15-28(32,33)34/h3-4,6-7,12-13,16-17,19,27,35-36H,5,8-11,14-15H2,1-2H3
• InChIKey: WALPERUSPCBJSZ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	6.58
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-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine?

The IUPAC name of N-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine (CID 166849369) is N-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine.

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

The canonical SMILES for N-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine is CC1CC(Nc2cc(F)c(C3c4[nH]c5ccccc5c4CC(C)N3CC(F)(F)F)c(F)c2)CN1CCCF.

What is the InChIKey of N-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine?

The InChIKey is WALPERUSPCBJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F6N4/c1-16-10-19(14-37(16)9-5-8-29)35-18-12-22(30)25(23(31)13-18)27-26-21(20-6-3-4-7-24(20)36-26)11-17(2)38(27)15-28(32,33)34/h3-4,6-7,12-13,16-17,19,27,35-36H,5,8-11,14-15H2,1-2H3.

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

N-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine has a molecular weight of 538.58 g/mol, XLogP of 6.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-difluoro-4-[3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)-5-methylpyrrolidin-3-amine is sourced from PubChem (CID 166849369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).