3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

C25H25F3N4O3 — CID 129280309

IUPAC3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccc(OCC(F)(F)F)cc1)c1ccc2c(c1)CCN[C@@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C25H25F3N4O3/c1-32(17-2-5-19(6-3-17)35-15-25(26,27)28)18-4-7-20-16(12-18)8-11-30-23(20)14-31-22-13-29-10-9-21(22)24(33)34/h2-7,9-10,12-13,23,30-31H,8,11,14-15H2,1H3,(H,33,34)/t23-/m1/s1
InChIKeySBICFIQBXIMMNN-HSZRJFAPSA-N
MW486.49 g/mol
LogP4.79
Rot. Bonds8

About 3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280309) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID129280309
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCN(c1ccc(OCC(F)(F)F)cc1)c1ccc2c(c1)CCN[C@@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C25H25F3N4O3/c1-32(17-2-5-19(6-3-17)35-15-25(26,27)28)18-4-7-20-16(12-18)8-11-30-23(20)14-31-22-13-29-10-9-21(22)24(33)34/h2-7,9-10,12-13,23,30-31H,8,11,14-15H2,1H3,(H,33,34)/t23-/m1/s1
InChIKeySBICFIQBXIMMNN-HSZRJFAPSA-N
XLogP4.79
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280309) is 3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is CN(c1ccc(OCC(F)(F)F)cc1)c1ccc2c(c1)CCN[C@@H]2CNc1cnccc1C(=O)O.
What is the InChIKey of 3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is SBICFIQBXIMMNN-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-32(17-2-5-19(6-3-17)35-15-25(26,27)28)18-4-7-20-16(12-18)8-11-30-23(20)14-31-22-13-29-10-9-21(22)24(33)34/h2-7,9-10,12-13,23,30-31H,8,11,14-15H2,1H3,(H,33,34)/t23-/m1/s1.
What are the key properties of 3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).