1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one

C24H19F4N3O4S — CID 158717289

IUPAC1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one
SMILESCOc1cc(CCC(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3cccnn3)ccc21
InChIInChI=1S/C24H19F4N3O4S/c1-35-22-12-15(8-9-24(26,27)28)19(25)13-21(22)31-20-6-5-18(11-16(20)4-7-23(31)32)36(33,34)14-17-3-2-10-29-30-17/h2-7,10-13H,8-9,14H2,1H3
InChIKeyQZUNEUAVLZZQFT-UHFFFAOYSA-N
MW521.49 g/mol
LogP4.40
Rot. Bonds7

About 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one

1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one (PubChem CID 158717289) has the molecular formula C24H19F4N3O4S and a molecular weight of 521.49 g/mol. Its IUPAC name is 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one.

Molecular Properties

Compound Name1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one
PubChem CID158717289
Molecular FormulaC24H19F4N3O4S
Molecular Weight521.49 g/mol
Exact Mass521.10
IUPAC Name1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one
SMILESCOc1cc(CCC(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3cccnn3)ccc21
InChIInChI=1S/C24H19F4N3O4S/c1-35-22-12-15(8-9-24(26,27)28)19(25)13-21(22)31-20-6-5-18(11-16(20)4-7-23(31)32)36(33,34)14-17-3-2-10-29-30-17/h2-7,10-13H,8-9,14H2,1H3
InChIKeyQZUNEUAVLZZQFT-UHFFFAOYSA-N
XLogP4.40
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one?
The IUPAC name of 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one (CID 158717289) is 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one.
What is the SMILES notation for 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one?
The canonical SMILES for 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one is COc1cc(CCC(F)(F)F)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Cc3cccnn3)ccc21.
What is the InChIKey of 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one?
The InChIKey is QZUNEUAVLZZQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O4S/c1-35-22-12-15(8-9-24(26,27)28)19(25)13-21(22)31-20-6-5-18(11-16(20)4-7-23(31)32)36(33,34)14-17-3-2-10-29-30-17/h2-7,10-13H,8-9,14H2,1H3.
What are the key properties of 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one?
1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one has a molecular weight of 521.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-methoxy-4-(3,3,3-trifluoropropyl)phenyl]-6-(pyridazin-3-ylmethylsulfonyl)quinolin-2-one is sourced from PubChem (CID 158717289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).