2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole

C21H20F3N7 — CID 170593683

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole
SMILESCc1cn2nc(-c3cc(F)c4nn(C5CC6CNCC6C5)nc4c3)cc(C(F)F)c2n1
InChIInChI=1S/C21H20F3N7/c1-10-9-30-21(26-10)15(20(23)24)6-17(27-30)11-4-16(22)19-18(5-11)28-31(29-19)14-2-12-7-25-8-13(12)3-14/h4-6,9,12-14,20,25H,2-3,7-8H2,1H3
InChIKeyLOHBBUQXWOUXNO-UHFFFAOYSA-N
MW427.43 g/mol
LogP3.70
Rot. Bonds3

About 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole

2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole (PubChem CID 170593683) has the molecular formula C21H20F3N7 and a molecular weight of 427.43 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole
PubChem CID170593683
Molecular FormulaC21H20F3N7
Molecular Weight427.43 g/mol
Exact Mass427.17
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole
SMILESCc1cn2nc(-c3cc(F)c4nn(C5CC6CNCC6C5)nc4c3)cc(C(F)F)c2n1
InChIInChI=1S/C21H20F3N7/c1-10-9-30-21(26-10)15(20(23)24)6-17(27-30)11-4-16(22)19-18(5-11)28-31(29-19)14-2-12-7-25-8-13(12)3-14/h4-6,9,12-14,20,25H,2-3,7-8H2,1H3
InChIKeyLOHBBUQXWOUXNO-UHFFFAOYSA-N
XLogP3.70
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole with MolForge

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Related Compounds

6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole
CID 170593572
tert-butyl 4-[6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazol-2-yl]piperidine-1-carboxylate
CID 170340726
6-[2-(1-cyclopropylpiperidin-4-yl)-7-fluoroindazol-5-yl]-8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazine
CID 170593526
2-cyclohexyl-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-8-fluoroquinoxaline
CID 158932290
N-(azetidin-3-yl)-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-1,3-benzoxazole-2-carboxamide
CID 170593682
7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-[(2S,6S)-1,2,6-trimethylpiperidin-4-yl]cinnoline
CID 146585498
4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole
CID 170593676
6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-4-fluoro-2-piperidin-4-yl-1,3-benzothiazole;hydrochloride
CID 153383064
4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-fluoroindazol-2-yl]-N-methylcyclohexan-1-amine
CID 177038460
3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline
CID 146585528
1-cyclohexylazetidine;3-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]thieno[2,3-b]pyrazine
CID 177038305
6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-2-(3,5-dimethylpiperazin-1-yl)-4-fluoro-1,3-benzothiazole;hydrochloride
CID 153383443

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole (CID 170593683) is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole is Cc1cn2nc(-c3cc(F)c4nn(C5CC6CNCC6C5)nc4c3)cc(C(F)F)c2n1.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole?
The InChIKey is LOHBBUQXWOUXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7/c1-10-9-30-21(26-10)15(20(23)24)6-17(27-30)11-4-16(22)19-18(5-11)28-31(29-19)14-2-12-7-25-8-13(12)3-14/h4-6,9,12-14,20,25H,2-3,7-8H2,1H3.
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole?
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole has a molecular weight of 427.43 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl)-6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-4-fluorobenzotriazole is sourced from PubChem (CID 170593683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).