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

C25H24F3N3O3 — CID 129280372

IUPAC3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CCN[C@@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C25H24F3N3O3/c1-15-10-18(34-14-25(26,27)28)3-5-19(15)16-2-4-20-17(11-16)6-9-30-23(20)13-31-22-12-29-8-7-21(22)24(32)33/h2-5,7-8,10-12,23,30-31H,6,9,13-14H2,1H3,(H,32,33)/t23-/m1/s1
InChIKeyJBILETKNMYCYMF-HSZRJFAPSA-N
MW471.48 g/mol
LogP5.00
Rot. Bonds7

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

3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280372) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID129280372
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC Name3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESCc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CCN[C@@H]2CNc1cnccc1C(=O)O
InChIInChI=1S/C25H24F3N3O3/c1-15-10-18(34-14-25(26,27)28)3-5-19(15)16-2-4-20-17(11-16)6-9-30-23(20)13-31-22-12-29-8-7-21(22)24(32)33/h2-5,7-8,10-12,23,30-31H,6,9,13-14H2,1H3,(H,32,33)/t23-/m1/s1
InChIKeyJBILETKNMYCYMF-HSZRJFAPSA-N
XLogP5.00
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280372) is 3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is Cc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CCN[C@@H]2CNc1cnccc1C(=O)O.
What is the InChIKey of 3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is JBILETKNMYCYMF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-15-10-18(34-14-25(26,27)28)3-5-19(15)16-2-4-20-17(11-16)6-9-30-23(20)13-31-22-12-29-8-7-21(22)24(32)33/h2-5,7-8,10-12,23,30-31H,6,9,13-14H2,1H3,(H,32,33)/t23-/m1/s1.
What are the key properties of 3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 471.48 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-6-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).