[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone

C17H21F2N5O3 — CID 164640915

IUPAC[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone
SMILESCn1cnc2c1CCN(C(=O)c1cc(OC(F)F)n(C)n1)C21CCOCC1
InChIInChI=1S/C17H21F2N5O3/c1-22-10-20-14-12(22)3-6-24(17(14)4-7-26-8-5-17)15(25)11-9-13(23(2)21-11)27-16(18)19/h9-10,16H,3-8H2,1-2H3
InChIKeyHLMHACIAJLXKIY-UHFFFAOYSA-N
MW381.38 g/mol
LogP1.46
Rot. Bonds3

About [5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone

[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone (PubChem CID 164640915) has the molecular formula C17H21F2N5O3 and a molecular weight of 381.38 g/mol. Its IUPAC name is [5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone.

Molecular Properties

Compound Name[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone
PubChem CID164640915
Molecular FormulaC17H21F2N5O3
Molecular Weight381.38 g/mol
Exact Mass381.16
IUPAC Name[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone
SMILESCn1cnc2c1CCN(C(=O)c1cc(OC(F)F)n(C)n1)C21CCOCC1
InChIInChI=1S/C17H21F2N5O3/c1-22-10-20-14-12(22)3-6-24(17(14)4-7-26-8-5-17)15(25)11-9-13(23(2)21-11)27-16(18)19/h9-10,16H,3-8H2,1-2H3
InChIKeyHLMHACIAJLXKIY-UHFFFAOYSA-N
XLogP1.46
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)methanone
CID 119100488
[5-(Difluoromethoxy)-1-methylpyrazol-3-yl]-[4-(4-methyl-6-propan-2-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 126788388
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 129513359
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
CID 129513360
4-cyclobutyl-6-{[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methoxy}pyrimidine
CID 137936840
4-cyclobutyl-6-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methoxy}pyrimidine
CID 137936841

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone?
The IUPAC name of [5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone (CID 164640915) is [5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone.
What is the SMILES notation for [5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone?
The canonical SMILES for [5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone is Cn1cnc2c1CCN(C(=O)c1cc(OC(F)F)n(C)n1)C21CCOCC1.
What is the InChIKey of [5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone?
The InChIKey is HLMHACIAJLXKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O3/c1-22-10-20-14-12(22)3-6-24(17(14)4-7-26-8-5-17)15(25)11-9-13(23(2)21-11)27-16(18)19/h9-10,16H,3-8H2,1-2H3.
What are the key properties of [5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone?
[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone has a molecular weight of 381.38 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethoxy)-1-methylpyrazol-3-yl]-(1-methylspiro[6,7-dihydroimidazo[4,5-c]pyridine-4,4'-oxane]-5-yl)methanone is sourced from PubChem (CID 164640915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).