[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate

C24H19BrFN3O2S — CID 58784250

IUPAC[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate
SMILESO=C(OCc1ccn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2c1)C1SCCC1Br
InChIInChI=1S/C24H19BrFN3O2S/c25-19-8-12-32-23(19)24(30)31-14-15-7-11-29-20(13-15)21(16-5-9-27-10-6-16)22(28-29)17-1-3-18(26)4-2-17/h1-7,9-11,13,19,23H,8,12,14H2
InChIKeyJSGAFRGITJPEKI-UHFFFAOYSA-N
MW512.40 g/mol
LogP5.51
Rot. Bonds5

About [2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate

[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate (PubChem CID 58784250) has the molecular formula C24H19BrFN3O2S and a molecular weight of 512.40 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate
PubChem CID58784250
Molecular FormulaC24H19BrFN3O2S
Molecular Weight512.40 g/mol
Exact Mass511.04
IUPAC Name[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate
SMILESO=C(OCc1ccn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2c1)C1SCCC1Br
InChIInChI=1S/C24H19BrFN3O2S/c25-19-8-12-32-23(19)24(30)31-14-15-7-11-29-20(13-15)21(16-5-9-27-10-6-16)22(28-29)17-1-3-18(26)4-2-17/h1-7,9-11,13,19,23H,8,12,14H2
InChIKeyJSGAFRGITJPEKI-UHFFFAOYSA-N
XLogP5.51
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate (CID 58784250) is [2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate is O=C(OCc1ccn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2c1)C1SCCC1Br.
What is the InChIKey of [2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate?
The InChIKey is JSGAFRGITJPEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFN3O2S/c25-19-8-12-32-23(19)24(30)31-14-15-7-11-29-20(13-15)21(16-5-9-27-10-6-16)22(28-29)17-1-3-18(26)4-2-17/h1-7,9-11,13,19,23H,8,12,14H2.
What are the key properties of [2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate?
[2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate has a molecular weight of 512.40 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 3-bromothiolane-2-carboxylate is sourced from PubChem (CID 58784250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).