1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid

C27H19F4N5O5S — CID 144758690

IUPAC1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid
SMILESCOc1nc(Oc2ccc(F)cc2)ccc1-c1nccc2cc(S(=O)Nc3ccncn3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H18FN5O3S.C2HF3O2/c1-33-25-21(8-9-23(30-25)34-18-4-2-17(26)3-5-18)24-20-7-6-19(14-16(20)10-13-28-24)35(32)31-22-11-12-27-15-29-22;3-2(4,5)1(6)7/h2-15H,1H3,(H,27,29,31);(H,6,7)
InChIKeyLTJQNGNNWGZAGZ-UHFFFAOYSA-N
MW601.54 g/mol
LogP5.79
Rot. Bonds7

About 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid

1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid (PubChem CID 144758690) has the molecular formula C27H19F4N5O5S and a molecular weight of 601.54 g/mol. Its IUPAC name is 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid
PubChem CID144758690
Molecular FormulaC27H19F4N5O5S
Molecular Weight601.54 g/mol
Exact Mass601.10
IUPAC Name1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid
SMILESCOc1nc(Oc2ccc(F)cc2)ccc1-c1nccc2cc(S(=O)Nc3ccncn3)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H18FN5O3S.C2HF3O2/c1-33-25-21(8-9-23(30-25)34-18-4-2-17(26)3-5-18)24-20-7-6-19(14-16(20)10-13-28-24)35(32)31-22-11-12-27-15-29-22;3-2(4,5)1(6)7/h2-15H,1H3,(H,27,29,31);(H,6,7)
InChIKeyLTJQNGNNWGZAGZ-UHFFFAOYSA-N
XLogP5.79
TPSA136.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.54
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide
CID 144758691
1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide
CID 144758688
2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide
CID 143853410
8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-1,7-naphthyridine-3-sulfonamide
CID 86687550
1-(4-methoxyphenyl)-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 58930976
4-[2-oxo-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfinamide
CID 143497401
(6-methoxyisoquinolin-1-yl) hydrogen carbonate
CID 70843477
N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide
CID 71585636
4-(4-fluorophenoxy)-3,5-dimethoxybenzoic acid
CID 170440928
6-methoxy-1-(2-nitrophenyl)isoquinoline
CID 134913615
2-fluoro-5-[[2-methoxy-5-(methylamino)-3-pyridinyl]sulfinamoyl]benzoic acid
CID 166909297
N-[(2,5-dimethoxyphenyl)methyl]-4-[2-(4-fluorophenyl)pyrimidin-4-yl]oxybenzamide
CID 53011487

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid (CID 144758690) is 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid is COc1nc(Oc2ccc(F)cc2)ccc1-c1nccc2cc(S(=O)Nc3ccncn3)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid?
The InChIKey is LTJQNGNNWGZAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O3S.C2HF3O2/c1-33-25-21(8-9-23(30-25)34-18-4-2-17(26)3-5-18)24-20-7-6-19(14-16(20)10-13-28-24)35(32)31-22-11-12-27-15-29-22;3-2(4,5)1(6)7/h2-15H,1H3,(H,27,29,31);(H,6,7).
What are the key properties of 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid?
1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.54 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenoxy)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfinamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 144758690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).