4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C21H14F4N4O3S — CID 86687490

IUPAC4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1ncc(F)c2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C21H14F4N4O3S/c1-32-18-8-12(21(23,24)25)2-4-15(18)20-14-5-3-13(9-16(14)17(22)10-27-20)33(30,31)29-19-6-7-26-11-28-19/h2-11H,1H3,(H,26,28,29)
InChIKeyBNGKWMASYWSYNL-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.66
Rot. Bonds5

About 4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687490) has the molecular formula C21H14F4N4O3S and a molecular weight of 478.43 g/mol. Its IUPAC name is 4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687490
Molecular FormulaC21H14F4N4O3S
Molecular Weight478.43 g/mol
Exact Mass478.07
IUPAC Name4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1ncc(F)c2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C21H14F4N4O3S/c1-32-18-8-12(21(23,24)25)2-4-15(18)20-14-5-3-13(9-16(14)17(22)10-27-20)33(30,31)29-19-6-7-26-11-28-19/h2-11H,1H3,(H,26,28,29)
InChIKeyBNGKWMASYWSYNL-UHFFFAOYSA-N
XLogP4.66
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687490) is 4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1cc(C(F)(F)F)ccc1-c1ncc(F)c2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is BNGKWMASYWSYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O3S/c1-32-18-8-12(21(23,24)25)2-4-15(18)20-14-5-3-13(9-16(14)17(22)10-27-20)33(30,31)29-19-6-7-26-11-28-19/h2-11H,1H3,(H,26,28,29).
What are the key properties of 4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 478.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).