N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide

C21H14F4N4O3S — CID 71585636

IUPACN-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncncc3F)ccc12
InChIInChI=1S/C21H14F4N4O3S/c1-32-18-9-13(21(23,24)25)2-4-16(18)19-15-5-3-14(8-12(15)6-7-27-19)33(30,31)29-20-17(22)10-26-11-28-20/h2-11H,1H3,(H,26,28,29)
InChIKeyQOWCGADOEMMFEE-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.66
Rot. Bonds5

About N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide

N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide (PubChem CID 71585636) has the molecular formula C21H14F4N4O3S and a molecular weight of 478.43 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide
PubChem CID71585636
Molecular FormulaC21H14F4N4O3S
Molecular Weight478.43 g/mol
Exact Mass478.07
IUPAC NameN-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncncc3F)ccc12
InChIInChI=1S/C21H14F4N4O3S/c1-32-18-9-13(21(23,24)25)2-4-16(18)19-15-5-3-14(8-12(15)6-7-27-19)33(30,31)29-20-17(22)10-26-11-28-20/h2-11H,1H3,(H,26,28,29)
InChIKeyQOWCGADOEMMFEE-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 N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide?
The IUPAC name of N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide (CID 71585636) is N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide.
What is the SMILES notation for N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide?
The canonical SMILES for N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide is COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ncncc3F)ccc12.
What is the InChIKey of N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide?
The InChIKey is QOWCGADOEMMFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4O3S/c1-32-18-9-13(21(23,24)25)2-4-16(18)19-15-5-3-14(8-12(15)6-7-27-19)33(30,31)29-20-17(22)10-26-11-28-20/h2-11H,1H3,(H,26,28,29).
What are the key properties of N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide?
N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-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 N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide is sourced from PubChem (CID 71585636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).