3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole

C24H14F7N5O2 — CID 25203974

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESCOc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)no4)cc-3n2)c1F
InChIInChI=1S/C24H14F7N5O2/c1-37-20-4-2-3-15(21(20)25)22-33-18-9-32-36(11-19(18)34-22)10-13-8-17(35-38-13)14-6-5-12(23(26,27)28)7-16(14)24(29,30)31/h2-9,11H,10H2,1H3
InChIKeyQWGXXXNFNVDSFV-UHFFFAOYSA-N
MW537.40 g/mol
LogP6.33
Rot. Bonds5

About 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole

3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (PubChem CID 25203974) has the molecular formula C24H14F7N5O2 and a molecular weight of 537.40 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
PubChem CID25203974
Molecular FormulaC24H14F7N5O2
Molecular Weight537.40 g/mol
Exact Mass537.10
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESCOc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)no4)cc-3n2)c1F
InChIInChI=1S/C24H14F7N5O2/c1-37-20-4-2-3-15(21(20)25)22-33-18-9-32-36(11-19(18)34-22)10-13-8-17(35-38-13)14-6-5-12(23(26,27)28)7-16(14)24(29,30)31/h2-9,11H,10H2,1H3
InChIKeyQWGXXXNFNVDSFV-UHFFFAOYSA-N
XLogP6.33
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.40
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (CID 25203974) is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is COc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)no4)cc-3n2)c1F.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The InChIKey is QWGXXXNFNVDSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F7N5O2/c1-37-20-4-2-3-15(21(20)25)22-33-18-9-32-36(11-19(18)34-22)10-13-8-17(35-38-13)14-6-5-12(23(26,27)28)7-16(14)24(29,30)31/h2-9,11H,10H2,1H3.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole has a molecular weight of 537.40 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2-fluoro-3-methoxyphenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 25203974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).