3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole

C21H11F6N5OS — CID 25204123

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole
SMILESFC(F)(F)c1ccc(-c2cc(Cn3cc4nc(-c5cccs5)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C21H11F6N5OS/c22-20(23,24)11-3-4-13(14(6-11)21(25,26)27)15-7-12(33-31-15)9-32-10-17-16(8-28-32)29-19(30-17)18-2-1-5-34-18/h1-8,10H,9H2
InChIKeyNMXSFMVSQKPAAV-UHFFFAOYSA-N
MW495.41 g/mol
LogP6.25
Rot. Bonds4

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

3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole (PubChem CID 25204123) has the molecular formula C21H11F6N5OS and a molecular weight of 495.41 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole
PubChem CID25204123
Molecular FormulaC21H11F6N5OS
Molecular Weight495.41 g/mol
Exact Mass495.06
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole
SMILESFC(F)(F)c1ccc(-c2cc(Cn3cc4nc(-c5cccs5)nc-4cn3)on2)c(C(F)(F)F)c1
InChIInChI=1S/C21H11F6N5OS/c22-20(23,24)11-3-4-13(14(6-11)21(25,26)27)15-7-12(33-31-15)9-32-10-17-16(8-28-32)29-19(30-17)18-2-1-5-34-18/h1-8,10H,9H2
InChIKeyNMXSFMVSQKPAAV-UHFFFAOYSA-N
XLogP6.25
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 56.25
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-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole (CID 25204123) is 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole is FC(F)(F)c1ccc(-c2cc(Cn3cc4nc(-c5cccs5)nc-4cn3)on2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole?
The InChIKey is NMXSFMVSQKPAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F6N5OS/c22-20(23,24)11-3-4-13(14(6-11)21(25,26)27)15-7-12(33-31-15)9-32-10-17-16(8-28-32)29-19(30-17)18-2-1-5-34-18/h1-8,10H,9H2.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole?
3-[2,4-bis(trifluoromethyl)phenyl]-5-[(2-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole has a molecular weight of 495.41 g/mol, XLogP of 6.25, 4 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-thiophen-2-ylimidazo[4,5-d]pyridazin-5-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 25204123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).