1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C19H17F3N4O4 — CID 2228775

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H17F3N4O4/c20-19(21,22)15-10-13(14-2-1-7-28-14)24-16-12(11-23-26(15)16)17(27)25-5-3-18(4-6-25)29-8-9-30-18/h1-2,7,10-11H,3-6,8-9H2
InChIKeyVCUQXAVRLSFASD-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.99
Rot. Bonds2

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 2228775) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID2228775
Molecular FormulaC19H17F3N4O4
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H17F3N4O4/c20-19(21,22)15-10-13(14-2-1-7-28-14)24-16-12(11-23-26(15)16)17(27)25-5-3-18(4-6-25)29-8-9-30-18/h1-2,7,10-11H,3-6,8-9H2
InChIKeyVCUQXAVRLSFASD-UHFFFAOYSA-N
XLogP2.99
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 2228775) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is VCUQXAVRLSFASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4/c20-19(21,22)15-10-13(14-2-1-7-28-14)24-16-12(11-23-26(15)16)17(27)25-5-3-18(4-6-25)29-8-9-30-18/h1-2,7,10-11H,3-6,8-9H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 422.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 2228775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).