(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide

C22H24FN5O3S — CID 66860941

IUPAC(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide
SMILESCn1nc(C2CC2)c(/C=C/C(=O)NS(=O)(=O)NCC2CC2)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C22H24FN5O3S/c1-27-22(28-11-10-16-12-17(23)6-8-19(16)28)18(21(25-27)15-4-5-15)7-9-20(29)26-32(30,31)24-13-14-2-3-14/h6-12,14-15,24H,2-5,13H2,1H3,(H,26,29)/b9-7+
InChIKeyHMXIJXFRXCNMLI-VQHVLOKHSA-N
MW457.53 g/mol
LogP2.75
Rot. Bonds8

About (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide

(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide (PubChem CID 66860941) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide
PubChem CID66860941
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC Name(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide
SMILESCn1nc(C2CC2)c(/C=C/C(=O)NS(=O)(=O)NCC2CC2)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C22H24FN5O3S/c1-27-22(28-11-10-16-12-17(23)6-8-19(16)28)18(21(25-27)15-4-5-15)7-9-20(29)26-32(30,31)24-13-14-2-3-14/h6-12,14-15,24H,2-5,13H2,1H3,(H,26,29)/b9-7+
InChIKeyHMXIJXFRXCNMLI-VQHVLOKHSA-N
XLogP2.75
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
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 (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide (CID 66860941) is (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide is Cn1nc(C2CC2)c(/C=C/C(=O)NS(=O)(=O)NCC2CC2)c1-n1ccc2cc(F)ccc21.
What is the InChIKey of (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide?
The InChIKey is HMXIJXFRXCNMLI-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-27-22(28-11-10-16-12-17(23)6-8-19(16)28)18(21(25-27)15-4-5-15)7-9-20(29)26-32(30,31)24-13-14-2-3-14/h6-12,14-15,24H,2-5,13H2,1H3,(H,26,29)/b9-7+.
What are the key properties of (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide?
(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide has a molecular weight of 457.53 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide is sourced from PubChem (CID 66860941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).