3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

C26H27F3N4O2 — CID 129280401

About 3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280401) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 129280401
• Molecular Formula: C26H27F3N4O2
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.21
• IUPAC Name: 3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: CN(c1ccc(CC(F)(F)F)cc1)c1ccc2c(c1)CCN(C)[C@H]2CNc1cnccc1C(=O)O
• InChI: InChI=1S/C26H27F3N4O2/c1-32-12-10-18-13-20(33(2)19-5-3-17(4-6-19)14-26(27,28)29)7-8-21(18)24(32)16-31-23-15-30-11-9-22(23)25(34)35/h3-9,11,13,15,24,31H,10,12,14,16H2,1-2H3,(H,34,35)/t24-/m0/s1
• InChIKey: BRDVJICZBHBMPR-DEOSSOPVSA-N
• XLogP: 5.29
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280401) is 3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is CN(c1ccc(CC(F)(F)F)cc1)c1ccc2c(c1)CCN(C)[C@H]2CNc1cnccc1C(=O)O.

What is the InChIKey of 3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?

The InChIKey is BRDVJICZBHBMPR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27F3N4O2/c1-32-12-10-18-13-20(33(2)19-5-3-17(4-6-19)14-26(27,28)29)7-8-21(18)24(32)16-31-23-15-30-11-9-22(23)25(34)35/h3-9,11,13,15,24,31H,10,12,14,16H2,1-2H3,(H,34,35)/t24-/m0/s1.

What are the key properties of 3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?

3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 484.52 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-2-methyl-6-[N-methyl-4-(2,2,2-trifluoroethyl)anilino]-3,4-dihydro-1H-isoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).