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[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

C22H20F2N4O3 — CID 118215094

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(F)c(F)c2)n1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H20F2N4O3/c23-17-2-1-16(13-18(17)24)28-20(15-3-7-25-8-4-15)14-19(26-28)21(29)27-9-5-22(6-10-27)30-11-12-31-22/h1-4,7-8,13-14H,5-6,9-12H2
InChIKeyJVTMLRRKTXIWQI-UHFFFAOYSA-N
MW426.42 g/mol
LogP3.19
Rot. Bonds3

About [1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone

[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (PubChem CID 118215094) has the molecular formula C22H20F2N4O3 and a molecular weight of 426.42 g/mol. Its IUPAC name is [1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
PubChem CID118215094
Molecular FormulaC22H20F2N4O3
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(F)c(F)c2)n1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C22H20F2N4O3/c23-17-2-1-16(13-18(17)24)28-20(15-3-7-25-8-4-15)14-19(26-28)21(29)27-9-5-22(6-10-27)30-11-12-31-22/h1-4,7-8,13-14H,5-6,9-12H2
InChIKeyJVTMLRRKTXIWQI-UHFFFAOYSA-N
XLogP3.19
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of [1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone (CID 118215094) is [1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for [1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for [1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is O=C(c1cc(-c2ccncc2)n(-c2ccc(F)c(F)c2)n1)N1CCC2(CC1)OCCO2.
What is the InChIKey of [1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
The InChIKey is JVTMLRRKTXIWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3/c23-17-2-1-16(13-18(17)24)28-20(15-3-7-25-8-4-15)14-19(26-28)21(29)27-9-5-22(6-10-27)30-11-12-31-22/h1-4,7-8,13-14H,5-6,9-12H2.
What are the key properties of [1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone?
[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone has a molecular weight of 426.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 118215094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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