8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one

C22H23FN6O2 — CID 52944983

IUPAC8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCC(CNc3cnn(-c4ccccc4F)c3)CC2)CN1c1cncnc1
InChIInChI=1S/C22H23FN6O2/c23-19-3-1-2-4-20(19)29-13-17(10-27-29)26-9-16-5-7-22(8-6-16)14-28(21(30)31-22)18-11-24-15-25-12-18/h1-4,10-13,15-16,26H,5-9,14H2
InChIKeyHLPHLGNPJPSUFS-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.80
Rot. Bonds5

About 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one

8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 52944983) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID52944983
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCC(CNc3cnn(-c4ccccc4F)c3)CC2)CN1c1cncnc1
InChIInChI=1S/C22H23FN6O2/c23-19-3-1-2-4-20(19)29-13-17(10-27-29)26-9-16-5-7-22(8-6-16)14-28(21(30)31-22)18-11-24-15-25-12-18/h1-4,10-13,15-16,26H,5-9,14H2
InChIKeyHLPHLGNPJPSUFS-UHFFFAOYSA-N
XLogP3.80
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one (CID 52944983) is 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one is O=C1OC2(CCC(CNc3cnn(-c4ccccc4F)c3)CC2)CN1c1cncnc1.
What is the InChIKey of 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is HLPHLGNPJPSUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c23-19-3-1-2-4-20(19)29-13-17(10-27-29)26-9-16-5-7-22(8-6-16)14-28(21(30)31-22)18-11-24-15-25-12-18/h1-4,10-13,15-16,26H,5-9,14H2.
What are the key properties of 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one?
8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 422.46 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[[1-(2-fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 52944983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).