8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one

C23H23F2N5O2 — CID 24988432

IUPAC8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCC(CNc3ccn(-c4ccccc4F)n3)CC2)CN1c1cccnc1F
InChIInChI=1S/C23H23F2N5O2/c24-17-4-1-2-5-18(17)30-13-9-20(28-30)27-14-16-7-10-23(11-8-16)15-29(22(31)32-23)19-6-3-12-26-21(19)25/h1-6,9,12-13,16H,7-8,10-11,14-15H2,(H,27,28)
InChIKeyKTXKHHYCVUJTAW-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.54
Rot. Bonds5

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

8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 24988432) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID24988432
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCC(CNc3ccn(-c4ccccc4F)n3)CC2)CN1c1cccnc1F
InChIInChI=1S/C23H23F2N5O2/c24-17-4-1-2-5-18(17)30-13-9-20(28-30)27-14-16-7-10-23(11-8-16)15-29(22(31)32-23)19-6-3-12-26-21(19)25/h1-6,9,12-13,16H,7-8,10-11,14-15H2,(H,27,28)
InChIKeyKTXKHHYCVUJTAW-UHFFFAOYSA-N
XLogP4.54
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one (CID 24988432) is 8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one is O=C1OC2(CCC(CNc3ccn(-c4ccccc4F)n3)CC2)CN1c1cccnc1F.
What is the InChIKey of 8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is KTXKHHYCVUJTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c24-17-4-1-2-5-18(17)30-13-9-20(28-30)27-14-16-7-10-23(11-8-16)15-29(22(31)32-23)19-6-3-12-26-21(19)25/h1-6,9,12-13,16H,7-8,10-11,14-15H2,(H,27,28).
What are the key properties of 8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one?
8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 439.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[[1-(2-fluorophenyl)pyrazol-3-yl]amino]methyl]-3-(2-fluoro-3-pyridinyl)-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 24988432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).