3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole

C23H11F8N5O — CID 25204125

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESFc1cccc(F)c1-c1nc2cnn(Cc3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)cc-2n1
InChIInChI=1S/C23H11F8N5O/c24-15-2-1-3-16(25)20(15)21-33-18-8-32-36(10-19(18)34-21)9-12-7-17(35-37-12)13-5-4-11(22(26,27)28)6-14(13)23(29,30)31/h1-8,10H,9H2
InChIKeyWYZZJMDMBNSTAP-UHFFFAOYSA-N
MW525.36 g/mol
LogP6.46
Rot. Bonds4

About 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole

3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (PubChem CID 25204125) has the molecular formula C23H11F8N5O and a molecular weight of 525.36 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
PubChem CID25204125
Molecular FormulaC23H11F8N5O
Molecular Weight525.36 g/mol
Exact Mass525.08
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
SMILESFc1cccc(F)c1-c1nc2cnn(Cc3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)cc-2n1
InChIInChI=1S/C23H11F8N5O/c24-15-2-1-3-16(25)20(15)21-33-18-8-32-36(10-19(18)34-21)9-12-7-17(35-37-12)13-5-4-11(22(26,27)28)6-14(13)23(29,30)31/h1-8,10H,9H2
InChIKeyWYZZJMDMBNSTAP-UHFFFAOYSA-N
XLogP6.46
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.36
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole (CID 25204125) is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)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-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is Fc1cccc(F)c1-c1nc2cnn(Cc3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)no3)cc-2n1.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
The InChIKey is WYZZJMDMBNSTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11F8N5O/c24-15-2-1-3-16(25)20(15)21-33-18-8-32-36(10-19(18)34-21)9-12-7-17(35-37-12)13-5-4-11(22(26,27)28)6-14(13)23(29,30)31/h1-8,10H,9H2.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole?
3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole has a molecular weight of 525.36 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[[2-(2,6-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 25204125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).