(E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide

C22H28N6O3S — CID 69316032

IUPAC(E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cccnc32)c1/C=C/C(=O)NS(=O)(=O)NCC1CCCCC1
InChIInChI=1S/C22H28N6O3S/c1-16-19(22(27(2)25-16)28-14-12-18-9-6-13-23-21(18)28)10-11-20(29)26-32(30,31)24-15-17-7-4-3-5-8-17/h6,9-14,17,24H,3-5,7-8,15H2,1-2H3,(H,26,29)/b11-10+
InChIKeyIDQFHTJIXSYGMJ-ZHACJKMWSA-N
MW456.57 g/mol
LogP2.61
Rot. Bonds7

About (E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide

(E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 69316032) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is (E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
PubChem CID69316032
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name(E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(-n2ccc3cccnc32)c1/C=C/C(=O)NS(=O)(=O)NCC1CCCCC1
InChIInChI=1S/C22H28N6O3S/c1-16-19(22(27(2)25-16)28-14-12-18-9-6-13-23-21(18)28)10-11-20(29)26-32(30,31)24-15-17-7-4-3-5-8-17/h6,9-14,17,24H,3-5,7-8,15H2,1-2H3,(H,26,29)/b11-10+
InChIKeyIDQFHTJIXSYGMJ-ZHACJKMWSA-N
XLogP2.61
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
CID 66860754
3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide
CID 66859235
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide
CID 66860608
(E)-N-(butylsulfamoyl)-3-[1,3-dimethyl-5-(3-methylpyrrolo[2,3-b]pyridin-1-yl)pyrazol-4-yl]prop-2-enamide
CID 66859391
(E)-N-(butylsulfamoyl)-3-[5-(3-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66859849
(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]-N-(cyclopropylmethylsulfamoyl)prop-2-enamide
CID 66860941
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
CID 174603879
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 175263235
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
CID 174588840
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide
CID 66859570
3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860294
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-hydroxypiperidin-1-yl)sulfonylprop-2-enamide
CID 66860709

Frequently Asked Questions

What is the IUPAC name of (E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide (CID 69316032) is (E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(-n2ccc3cccnc32)c1/C=C/C(=O)NS(=O)(=O)NCC1CCCCC1.
What is the InChIKey of (E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is IDQFHTJIXSYGMJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-16-19(22(27(2)25-16)28-14-12-18-9-6-13-23-21(18)28)10-11-20(29)26-32(30,31)24-15-17-7-4-3-5-8-17/h6,9-14,17,24H,3-5,7-8,15H2,1-2H3,(H,26,29)/b11-10+.
What are the key properties of (E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 456.57 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclohexylmethylsulfamoyl)-3-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 69316032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).