N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine

C25H30Cl2F3N6+ — CID 146381451

About N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine

N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine (PubChem CID 146381451) has the molecular formula C25H30Cl2F3N6+ and a molecular weight of 542.46 g/mol. Its IUPAC name is N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 146381451
• Molecular Formula: C25H30Cl2F3N6+
• Molecular Weight: 542.46 g/mol
• Exact Mass: 541.19
• IUPAC Name: N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine
• SMILES: C[N+]1(CC2c3[nH]c4ccc(Cl)cc4c3CCN2CCNc2ccc(Cl)c(C(F)(F)F)n2)CCC(N)C1
• InChI: InChI=1S/C25H30Cl2F3N6/c1-36(11-7-16(31)13-36)14-21-23-17(18-12-15(26)2-4-20(18)33-23)6-9-35(21)10-8-32-22-5-3-19(27)24(34-22)25(28,29)30/h2-5,12,16,21,33H,6-11,13-14,31H2,1H3,(H,32,34)/q+1
• InChIKey: IPLRLEYRNAOAIB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 69.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine (CID 146381451) is N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine is C[N+]1(CC2c3[nH]c4ccc(Cl)cc4c3CCN2CCNc2ccc(Cl)c(C(F)(F)F)n2)CCC(N)C1.

What is the InChIKey of N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine?

The InChIKey is IPLRLEYRNAOAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2F3N6/c1-36(11-7-16(31)13-36)14-21-23-17(18-12-15(26)2-4-20(18)33-23)6-9-35(21)10-8-32-22-5-3-19(27)24(34-22)25(28,29)30/h2-5,12,16,21,33H,6-11,13-14,31H2,1H3,(H,32,34)/q+1.

What are the key properties of N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine?

N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 542.46 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[(3-amino-1-methylpyrrolidin-1-ium-1-yl)methyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-5-chloro-6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 146381451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).