4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole

C21H22F2N6 — CID 170593676

IUPAC4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole
SMILESCC(F)c1cc(-c2cc(F)c3nn(C4CCNCC4)nc3c2)cc2cn(C)nc12
InChIInChI=1S/C21H22F2N6/c1-12(22)17-8-13(7-15-11-28(2)26-20(15)17)14-9-18(23)21-19(10-14)25-29(27-21)16-3-5-24-6-4-16/h7-12,16,24H,3-6H2,1-2H3
InChIKeyXHVHKDFOGKQIPA-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.08
Rot. Bonds3

About 4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole

4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole (PubChem CID 170593676) has the molecular formula C21H22F2N6 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole.

Molecular Properties

Compound Name4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole
PubChem CID170593676
Molecular FormulaC21H22F2N6
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole
SMILESCC(F)c1cc(-c2cc(F)c3nn(C4CCNCC4)nc3c2)cc2cn(C)nc12
InChIInChI=1S/C21H22F2N6/c1-12(22)17-8-13(7-15-11-28(2)26-20(15)17)14-9-18(23)21-19(10-14)25-29(27-21)16-3-5-24-6-4-16/h7-12,16,24H,3-6H2,1-2H3
InChIKeyXHVHKDFOGKQIPA-UHFFFAOYSA-N
XLogP4.08
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(7-fluoro-2-piperidin-4-ylindazol-5-yl)-2-methylindazole-7-carbonitrile
CID 168902318
6-(7-fluoro-2-methylindazol-5-yl)-N-methyl-N-piperidin-4-yl-[1,3]thiazolo[4,5-c]pyridin-2-amine;hydrochloride
CID 153382993
6-(7-fluoro-2-methylindazol-5-yl)-2-piperidin-4-yloxy-[1,3]thiazolo[4,5-c]pyridine;hydrochloride
CID 153383156
5-(7-fluoro-2-methylindazol-5-yl)-2-[(3S)-pyrrolidin-3-yl]thieno[2,3-c]pyrazole;hydrochloride
CID 169221314
2-[7-(difluoromethyl)-2-methylindazol-5-yl]-6-piperidin-4-ylimidazo[2,1-b][1,3]thiazole
CID 178050953
5-(8-fluoro-2-piperidin-4-ylquinazolin-6-yl)-2-methylindazole-7-carbonitrile
CID 137357468
6-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylquinazolin-4-one
CID 156888169
6-[8-(difluoromethyl)-2-methylimidazo[1,2-b]pyridazin-6-yl]-2-(1-ethylpiperidin-4-yl)-4-fluorobenzotriazole
CID 170593572
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
5-(8-fluoro-2-piperidin-4-ylimidazo[1,2-a]pyridin-6-yl)-2-methylindazole-7-carbonitrile
CID 170593538
5-(3-fluoro-4-propan-2-ylphenyl)-2,7-dimethylindazole
CID 171760423
6-(7-ethyl-2-methylindazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole
CID 151072490

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole?
The IUPAC name of 4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole (CID 170593676) is 4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole.
What is the SMILES notation for 4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole?
The canonical SMILES for 4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole is CC(F)c1cc(-c2cc(F)c3nn(C4CCNCC4)nc3c2)cc2cn(C)nc12.
What is the InChIKey of 4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole?
The InChIKey is XHVHKDFOGKQIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6/c1-12(22)17-8-13(7-15-11-28(2)26-20(15)17)14-9-18(23)21-19(10-14)25-29(27-21)16-3-5-24-6-4-16/h7-12,16,24H,3-6H2,1-2H3.
What are the key properties of 4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole?
4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole has a molecular weight of 396.45 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-[7-(1-fluoroethyl)-2-methylindazol-5-yl]-2-piperidin-4-ylbenzotriazole is sourced from PubChem (CID 170593676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).