[2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate

C18H22FN3O4S — CID 162760367

IUPAC[2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(CC2COC2)CCc2cc(-c3ccc(F)cn3)nn2C1
InChIInChI=1S/C18H22FN3O4S/c1-27(23,24)26-12-18(7-13-9-25-10-13)5-4-15-6-17(21-22(15)11-18)16-3-2-14(19)8-20-16/h2-3,6,8,13H,4-5,7,9-12H2,1H3
InChIKeyCWLTZOAEBRKCBP-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.03
Rot. Bonds6

About [2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate

[2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate (PubChem CID 162760367) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is [2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate
PubChem CID162760367
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Name[2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(CC2COC2)CCc2cc(-c3ccc(F)cn3)nn2C1
InChIInChI=1S/C18H22FN3O4S/c1-27(23,24)26-12-18(7-13-9-25-10-13)5-4-15-6-17(21-22(15)11-18)16-3-2-14(19)8-20-16/h2-3,6,8,13H,4-5,7,9-12H2,1H3
InChIKeyCWLTZOAEBRKCBP-UHFFFAOYSA-N
XLogP2.03
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-fluoro-2-pyridinyl)-5,5-dimethyl-4,6-dihydropyrrolo[2,1-e]pyrazole
CID 168867908
N-[(4S)-2'-[5-(difluoromethyl)-2-pyridinyl]-5,7-difluoro-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[1,5-a]pyrazine]-3'-yl]-2-methylsulfonylacetamide
CID 176637667
[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxyethyl] methanesulfonate
CID 89392644
N-[4-[4-(5-fluoro-2-pyridinyl)phenyl]oxolan-3-yl]propane-2-sulfonamide
CID 68910025
(3-fluorophenyl)-[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 155513245
5-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methyl]-2-methylpyrimidin-4-amine
CID 118048148
3-(4-fluorophenyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869443
3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 167970423
2-[4-(2,6-dimethoxyphenyl)-5-[[(2S,3R)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 158096927
3-(5-fluoro-2-pyridinyl)-1-methylpyrazole-5-carboxamide
CID 140673910
6-(fluoromethyl)-2-(5-fluoro-2-pyridinyl)-6-methyl-3-pyridin-4-yl-5,7-dihydro-4H-pyrazolo[1,5-a]pyridine
CID 169001921
3-bromo-2-(5-fluoro-2-pyridinyl)-6,6-dimethyl-4,7-dihydropyrazolo[5,1-c][1,4]oxazine
CID 162760429

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate?
The IUPAC name of [2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate (CID 162760367) is [2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate.
What is the SMILES notation for [2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate?
The canonical SMILES for [2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate is CS(=O)(=O)OCC1(CC2COC2)CCc2cc(-c3ccc(F)cn3)nn2C1.
What is the InChIKey of [2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate?
The InChIKey is CWLTZOAEBRKCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-27(23,24)26-12-18(7-13-9-25-10-13)5-4-15-6-17(21-22(15)11-18)16-3-2-14(19)8-20-16/h2-3,6,8,13H,4-5,7,9-12H2,1H3.
What are the key properties of [2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate?
[2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate has a molecular weight of 395.46 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-pyridinyl)-6-(oxetan-3-ylmethyl)-5,7-dihydro-4H-pyrazolo[1,5-a]pyridin-6-yl]methyl methanesulfonate is sourced from PubChem (CID 162760367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).