3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide

C26H22FN5O2S — CID 59252852

IUPAC3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nccs1)C(c1cc[n+]([O-])cc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C26H22FN5O2S/c1-26(2,24(33)30-25-28-11-14-35-25)23(17-9-12-31(34)13-10-17)18-3-8-22-19(15-18)16-29-32(22)21-6-4-20(27)5-7-21/h3-16,23H,1-2H3,(H,28,30,33)
InChIKeyHSKMOUVTXIVPGG-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.05
Rot. Bonds6

About 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide

3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 59252852) has the molecular formula C26H22FN5O2S and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide
PubChem CID59252852
Molecular FormulaC26H22FN5O2S
Molecular Weight487.56 g/mol
Exact Mass487.15
IUPAC Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nccs1)C(c1cc[n+]([O-])cc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C26H22FN5O2S/c1-26(2,24(33)30-25-28-11-14-35-25)23(17-9-12-31(34)13-10-17)18-3-8-22-19(15-18)16-29-32(22)21-6-4-20(27)5-7-21/h3-16,23H,1-2H3,(H,28,30,33)
InChIKeyHSKMOUVTXIVPGG-UHFFFAOYSA-N
XLogP5.05
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide (CID 59252852) is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide is CC(C)(C(=O)Nc1nccs1)C(c1cc[n+]([O-])cc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is HSKMOUVTXIVPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2S/c1-26(2,24(33)30-25-28-11-14-35-25)23(17-9-12-31(34)13-10-17)18-3-8-22-19(15-18)16-29-32(22)21-6-4-20(27)5-7-21/h3-16,23H,1-2H3,(H,28,30,33).
What are the key properties of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide?
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 487.56 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-(1-oxidopyridin-1-ium-4-yl)-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 59252852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).