3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

C22H19ClFN3O2 — CID 129280149

IUPAC3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NC[C@H]1NCCc2cc(-c3ccc(Cl)cc3F)ccc21
InChIInChI=1S/C22H19ClFN3O2/c23-15-2-4-16(19(24)10-15)13-1-3-17-14(9-13)5-8-26-21(17)12-27-20-11-25-7-6-18(20)22(28)29/h1-4,6-7,9-11,21,26-27H,5,8,12H2,(H,28,29)/t21-/m1/s1
InChIKeyVLAFSXBGYUFTMX-OAQYLSRUSA-N
MW411.86 g/mol
LogP4.54
Rot. Bonds5

About 3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 129280149) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is 3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID129280149
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC Name3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NC[C@H]1NCCc2cc(-c3ccc(Cl)cc3F)ccc21
InChIInChI=1S/C22H19ClFN3O2/c23-15-2-4-16(19(24)10-15)13-1-3-17-14(9-13)5-8-26-21(17)12-27-20-11-25-7-6-18(20)22(28)29/h1-4,6-7,9-11,21,26-27H,5,8,12H2,(H,28,29)/t21-/m1/s1
InChIKeyVLAFSXBGYUFTMX-OAQYLSRUSA-N
XLogP4.54
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[6-(2-methoxy-4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280256
3-[[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 121291234
3-[2-[(1S)-6-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 149291171
3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280199
3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 130177048
3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280293
3-[[(1S)-6-(3,4-dihydro-2H-quinolin-1-yl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280472
3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280143
3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280249
3-[[(1R)-6-(N-methyl-4-propan-2-yloxyanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280442
3-[[6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280287
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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid (CID 129280149) is 3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NC[C@H]1NCCc2cc(-c3ccc(Cl)cc3F)ccc21.
What is the InChIKey of 3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is VLAFSXBGYUFTMX-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c23-15-2-4-16(19(24)10-15)13-1-3-17-14(9-13)5-8-26-21(17)12-27-20-11-25-7-6-18(20)22(28)29/h1-4,6-7,9-11,21,26-27H,5,8,12H2,(H,28,29)/t21-/m1/s1.
What are the key properties of 3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 411.86 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-6-(4-chloro-2-fluorophenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 129280149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).