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

C22H14F3N5O3S — CID 86687515

IUPAC4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1ncc(C#N)c2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C22H14F3N5O3S/c1-33-19-8-14(22(23,24)25)2-4-17(19)21-16-5-3-15(9-18(16)13(10-26)11-28-21)34(31,32)30-20-6-7-27-12-29-20/h2-9,11-12H,1H3,(H,27,29,30)
InChIKeyZYRFWMXTPMJPRC-UHFFFAOYSA-N
MW485.45 g/mol
LogP4.39
Rot. Bonds5

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

4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 86687515) has the molecular formula C22H14F3N5O3S and a molecular weight of 485.45 g/mol. Its IUPAC name is 4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID86687515
Molecular FormulaC22H14F3N5O3S
Molecular Weight485.45 g/mol
Exact Mass485.08
IUPAC Name4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1ncc(C#N)c2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C22H14F3N5O3S/c1-33-19-8-14(22(23,24)25)2-4-17(19)21-16-5-3-15(9-18(16)13(10-26)11-28-21)34(31,32)30-20-6-7-27-12-29-20/h2-9,11-12H,1H3,(H,27,29,30)
InChIKeyZYRFWMXTPMJPRC-UHFFFAOYSA-N
XLogP4.39
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-1,7-naphthyridine-3-sulfonamide
CID 86687550
N-(5-fluoropyrimidin-4-yl)-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline-6-sulfonamide
CID 71585636
5-[2-(3-methylimidazol-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylnaphthalene-2-sulfonamide
CID 71586705
3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56598060
1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
CID 121333854
1-[2-methoxy-6-(2-methylpropoxy)-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
CID 86687686
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 86292161
1-[5-cyano-2-methoxy-4-(2-methylphenyl)phenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
CID 121333905
4-fluoro-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3463733
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 71720610
(4S)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 126650163

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 86687515) is 4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1cc(C(F)(F)F)ccc1-c1ncc(C#N)c2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is ZYRFWMXTPMJPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O3S/c1-33-19-8-14(22(23,24)25)2-4-17(19)21-16-5-3-15(9-18(16)13(10-26)11-28-21)34(31,32)30-20-6-7-27-12-29-20/h2-9,11-12H,1H3,(H,27,29,30).
What are the key properties of 4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 485.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 86687515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).