1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C27H19F3N4O3S — CID 121333929

IUPAC1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C27H19F3N4O3S/c1-37-24-9-4-18(17-2-5-20(6-3-17)27(28,29)30)15-23(24)26-22-8-7-21(14-19(22)10-13-32-26)38(35,36)34-25-11-12-31-16-33-25/h2-16H,1H3,(H,31,33,34)
InChIKeyGTPVRCDJGMUVPJ-UHFFFAOYSA-N
MW536.54 g/mol
LogP6.19
Rot. Bonds6

About 1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 121333929) has the molecular formula C27H19F3N4O3S and a molecular weight of 536.54 g/mol. Its IUPAC name is 1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID121333929
Molecular FormulaC27H19F3N4O3S
Molecular Weight536.54 g/mol
Exact Mass536.11
IUPAC Name1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1ccc(-c2ccc(C(F)(F)F)cc2)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C27H19F3N4O3S/c1-37-24-9-4-18(17-2-5-20(6-3-17)27(28,29)30)15-23(24)26-22-8-7-21(14-19(22)10-13-32-26)38(35,36)34-25-11-12-31-16-33-25/h2-16H,1H3,(H,31,33,34)
InChIKeyGTPVRCDJGMUVPJ-UHFFFAOYSA-N
XLogP6.19
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 121333929) is 1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is GTPVRCDJGMUVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N4O3S/c1-37-24-9-4-18(17-2-5-20(6-3-17)27(28,29)30)15-23(24)26-22-8-7-21(14-19(22)10-13-32-26)38(35,36)34-25-11-12-31-16-33-25/h2-16H,1H3,(H,31,33,34).
What are the key properties of 1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 536.54 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 121333929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).