3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide

C22H28N6O3S — CID 66859235

IUPAC3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide
SMILESCC(C)CCNS(=O)(=O)NC(=O)C=Cc1c(C2CC2)nn(C)c1-n1ccc2cccnc21
InChIInChI=1S/C22H28N6O3S/c1-15(2)10-13-24-32(30,31)26-19(29)9-8-18-20(16-6-7-16)25-27(3)22(18)28-14-11-17-5-4-12-23-21(17)28/h4-5,8-9,11-12,14-16,24H,6-7,10,13H2,1-3H3,(H,26,29)
InChIKeyFVRLUDCCOKCQME-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.65
Rot. Bonds9

About 3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide

3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide (PubChem CID 66859235) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide
PubChem CID66859235
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide
SMILESCC(C)CCNS(=O)(=O)NC(=O)C=Cc1c(C2CC2)nn(C)c1-n1ccc2cccnc21
InChIInChI=1S/C22H28N6O3S/c1-15(2)10-13-24-32(30,31)26-19(29)9-8-18-20(16-6-7-16)25-27(3)22(18)28-14-11-17-5-4-12-23-21(17)28/h4-5,8-9,11-12,14-16,24H,6-7,10,13H2,1-3H3,(H,26,29)
InChIKeyFVRLUDCCOKCQME-UHFFFAOYSA-N
XLogP2.65
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide?
The IUPAC name of 3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide (CID 66859235) is 3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide.
What is the SMILES notation for 3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide?
The canonical SMILES for 3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide is CC(C)CCNS(=O)(=O)NC(=O)C=Cc1c(C2CC2)nn(C)c1-n1ccc2cccnc21.
What is the InChIKey of 3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide?
The InChIKey is FVRLUDCCOKCQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-15(2)10-13-24-32(30,31)26-19(29)9-8-18-20(16-6-7-16)25-27(3)22(18)28-14-11-17-5-4-12-23-21(17)28/h4-5,8-9,11-12,14-16,24H,6-7,10,13H2,1-3H3,(H,26,29).
What are the key properties of 3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide?
3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide has a molecular weight of 456.57 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropyl-1-methyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)-N-(3-methylbutylsulfamoyl)prop-2-enamide is sourced from PubChem (CID 66859235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).