1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline

C26H17F3N4O2S — CID 159643353

IUPAC1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
SMILESO=S(=O)(Cc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3-c3ccncc3)nccc2c1
InChIInChI=1S/C26H17F3N4O2S/c27-26(28,29)19-1-3-23(24(14-19)17-5-9-30-10-6-17)25-22-4-2-21(13-18(22)7-12-32-25)36(34,35)15-20-8-11-31-16-33-20/h1-14,16H,15H2
InChIKeyUWNQOTUMXAVKQD-UHFFFAOYSA-N
MW506.51 g/mol
LogP5.75
Rot. Bonds5

About 1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline

1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline (PubChem CID 159643353) has the molecular formula C26H17F3N4O2S and a molecular weight of 506.51 g/mol. Its IUPAC name is 1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline.

Molecular Properties

Compound Name1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
PubChem CID159643353
Molecular FormulaC26H17F3N4O2S
Molecular Weight506.51 g/mol
Exact Mass506.10
IUPAC Name1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline
SMILESO=S(=O)(Cc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3-c3ccncc3)nccc2c1
InChIInChI=1S/C26H17F3N4O2S/c27-26(28,29)19-1-3-23(24(14-19)17-5-9-30-10-6-17)25-22-4-2-21(13-18(22)7-12-32-25)36(34,35)15-20-8-11-31-16-33-20/h1-14,16H,15H2
InChIKeyUWNQOTUMXAVKQD-UHFFFAOYSA-N
XLogP5.75
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline?
The IUPAC name of 1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline (CID 159643353) is 1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline.
What is the SMILES notation for 1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline?
The canonical SMILES for 1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline is O=S(=O)(Cc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3-c3ccncc3)nccc2c1.
What is the InChIKey of 1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline?
The InChIKey is UWNQOTUMXAVKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O2S/c27-26(28,29)19-1-3-23(24(14-19)17-5-9-30-10-6-17)25-22-4-2-21(13-18(22)7-12-32-25)36(34,35)15-20-8-11-31-16-33-20/h1-14,16H,15H2.
What are the key properties of 1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline?
1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline has a molecular weight of 506.51 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-6-(pyrimidin-4-ylmethylsulfonyl)isoquinoline is sourced from PubChem (CID 159643353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).