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

C22H20F2N4O3 — CID 118215094

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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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(1-pyrazin-2-yl-5-pyridin-4-ylpyrazol-3-yl)methanone
CID 118215142
1-(4-chlorophenyl)-8-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-pyridin-4-ylpyrazole-3-carbonyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 118215019
[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 110676188
2-[1-(3,4-difluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 118215071
[5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 5128071
(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)-piperazin-1-ylmethanone
CID 118215004
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109310067
8-[1-(1,3-benzodioxol-5-yl)-5-pyridin-4-ylpyrazole-3-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 118215001
[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]-piperazin-1-ylmethanone
CID 45276620
(5-chloro-2-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78995303
1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one
CID 45276937
[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 53067825

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).