6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C25H24FN7 — CID 133445295

IUPAC6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1nc2ccccc2n1C1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1
InChIInChI=1S/C25H24FN7/c1-2-22-27-20-9-5-6-10-21(20)32(22)17-13-15-31(16-14-17)24-12-11-23-28-29-25(33(23)30-24)18-7-3-4-8-19(18)26/h3-12,17H,2,13-16H2,1H3
InChIKeyCYIKMVQRWQCICR-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.68
Rot. Bonds4

About 6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133445295) has the molecular formula C25H24FN7 and a molecular weight of 441.51 g/mol. Its IUPAC name is 6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133445295
Molecular FormulaC25H24FN7
Molecular Weight441.51 g/mol
Exact Mass441.21
IUPAC Name6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCc1nc2ccccc2n1C1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1
InChIInChI=1S/C25H24FN7/c1-2-22-27-20-9-5-6-10-21(20)32(22)17-13-15-31(16-14-17)24-12-11-23-28-29-25(33(23)30-24)18-7-3-4-8-19(18)26/h3-12,17H,2,13-16H2,1H3
InChIKeyCYIKMVQRWQCICR-UHFFFAOYSA-N
XLogP4.68
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133445295) is 6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is CCc1nc2ccccc2n1C1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1.
What is the InChIKey of 6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CYIKMVQRWQCICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7/c1-2-22-27-20-9-5-6-10-21(20)32(22)17-13-15-31(16-14-17)24-12-11-23-28-29-25(33(23)30-24)18-7-3-4-8-19(18)26/h3-12,17H,2,13-16H2,1H3.
What are the key properties of 6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 441.51 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133445295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).