3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole

C17H21F2N3O — CID 90162067

IUPAC3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole
SMILESCC(C)n1nc2c(c1C(F)(F)OCc1ccccn1)CCCC2
InChIInChI=1S/C17H21F2N3O/c1-12(2)22-16(14-8-3-4-9-15(14)21-22)17(18,19)23-11-13-7-5-6-10-20-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3
InChIKeyRPKKYAXOVBNMFE-UHFFFAOYSA-N
MW321.37 g/mol
LogP4.00
Rot. Bonds5

About 3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole

3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole (PubChem CID 90162067) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole
PubChem CID90162067
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC Name3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole
SMILESCC(C)n1nc2c(c1C(F)(F)OCc1ccccn1)CCCC2
InChIInChI=1S/C17H21F2N3O/c1-12(2)22-16(14-8-3-4-9-15(14)21-22)17(18,19)23-11-13-7-5-6-10-20-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3
InChIKeyRPKKYAXOVBNMFE-UHFFFAOYSA-N
XLogP4.00
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole (CID 90162067) is 3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole is CC(C)n1nc2c(c1C(F)(F)OCc1ccccn1)CCCC2.
What is the InChIKey of 3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole?
The InChIKey is RPKKYAXOVBNMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-12(2)22-16(14-8-3-4-9-15(14)21-22)17(18,19)23-11-13-7-5-6-10-20-13/h5-7,10,12H,3-4,8-9,11H2,1-2H3.
What are the key properties of 3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole?
3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole has a molecular weight of 321.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(pyridin-2-ylmethoxy)methyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 90162067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).