6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine

C25H22F2N6O — CID 22457783

IUPAC6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC1(c2cc3nnc(-c4ccc(F)cc4F)n3nc2OCc2nc3ccccc3[nH]2)CCCC1
InChIInChI=1S/C25H22F2N6O/c1-25(10-4-5-11-25)17-13-22-30-31-23(16-9-8-15(26)12-18(16)27)33(22)32-24(17)34-14-21-28-19-6-2-3-7-20(19)29-21/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,28,29)
InChIKeySIYUIIGNHRAJJA-UHFFFAOYSA-N
MW460.49 g/mol
LogP5.36
Rot. Bonds5

About 6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 22457783) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID22457783
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC1(c2cc3nnc(-c4ccc(F)cc4F)n3nc2OCc2nc3ccccc3[nH]2)CCCC1
InChIInChI=1S/C25H22F2N6O/c1-25(10-4-5-11-25)17-13-22-30-31-23(16-9-8-15(26)12-18(16)27)33(22)32-24(17)34-14-21-28-19-6-2-3-7-20(19)29-21/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,28,29)
InChIKeySIYUIIGNHRAJJA-UHFFFAOYSA-N
XLogP5.36
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 22457783) is 6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine is CC1(c2cc3nnc(-c4ccc(F)cc4F)n3nc2OCc2nc3ccccc3[nH]2)CCCC1.
What is the InChIKey of 6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is SIYUIIGNHRAJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-25(10-4-5-11-25)17-13-22-30-31-23(16-9-8-15(26)12-18(16)27)33(22)32-24(17)34-14-21-28-19-6-2-3-7-20(19)29-21/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,28,29).
What are the key properties of 6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 460.49 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-ylmethoxy)-3-(2,4-difluorophenyl)-7-(1-methylcyclopentyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 22457783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).