3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide

C21H24FN5O3S — CID 66859707

IUPAC3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(F)ccc32)c1C=CC(=O)NS(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24FN5O3S/c1-15-18(7-9-20(28)24-31(29,30)26-11-4-3-5-12-26)21(25(2)23-15)27-13-10-16-14-17(22)6-8-19(16)27/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,24,28)
InChIKeyCTQJMVQITZTCLW-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.67
Rot. Bonds5

About 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide

3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide (PubChem CID 66859707) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide
PubChem CID66859707
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cc(F)ccc32)c1C=CC(=O)NS(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24FN5O3S/c1-15-18(7-9-20(28)24-31(29,30)26-11-4-3-5-12-26)21(25(2)23-15)27-13-10-16-14-17(22)6-8-19(16)27/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,24,28)
InChIKeyCTQJMVQITZTCLW-UHFFFAOYSA-N
XLogP2.67
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide?
The IUPAC name of 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide (CID 66859707) is 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide?
The canonical SMILES for 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide is Cc1nn(C)c(-n2ccc3cc(F)ccc32)c1C=CC(=O)NS(=O)(=O)N1CCCCC1.
What is the InChIKey of 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide?
The InChIKey is CTQJMVQITZTCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-15-18(7-9-20(28)24-31(29,30)26-11-4-3-5-12-26)21(25(2)23-15)27-13-10-16-14-17(22)6-8-19(16)27/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,24,28).
What are the key properties of 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide?
3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide has a molecular weight of 445.52 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-piperidin-1-ylsulfonylprop-2-enamide is sourced from PubChem (CID 66859707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).