1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one

C25H29FN4O3 — CID 3238424

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one
SMILESCc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C25H29FN4O3/c1-16-21(8-9-22(31)29-12-10-25(11-13-29)32-14-15-33-25)18(3)30-24(27-16)23(17(2)28-30)19-4-6-20(26)7-5-19/h4-7H,8-15H2,1-3H3
InChIKeyYSHUQTAUMGCHRH-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.76
Rot. Bonds4

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one (PubChem CID 3238424) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one
PubChem CID3238424
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one
SMILESCc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2
InChIInChI=1S/C25H29FN4O3/c1-16-21(8-9-22(31)29-12-10-25(11-13-29)32-14-15-33-25)18(3)30-24(27-16)23(17(2)28-30)19-4-6-20(26)7-5-19/h4-7H,8-15H2,1-3H3
InChIKeyYSHUQTAUMGCHRH-UHFFFAOYSA-N
XLogP3.76
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one (CID 3238424) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one is Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
The InChIKey is YSHUQTAUMGCHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-16-21(8-9-22(31)29-12-10-25(11-13-29)32-14-15-33-25)18(3)30-24(27-16)23(17(2)28-30)19-4-6-20(26)7-5-19/h4-7H,8-15H2,1-3H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one has a molecular weight of 452.53 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 3238424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).