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

C20H23F3N6O3S — CID 66858942

IUPAC(E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
SMILESCC(C)CCNS(=O)(=O)NC(=O)/C=C/c1c(C(F)(F)F)nn(C)c1-n1ccc2cccnc21
InChIInChI=1S/C20H23F3N6O3S/c1-13(2)8-11-25-33(31,32)27-16(30)7-6-15-17(20(21,22)23)26-28(3)19(15)29-12-9-14-5-4-10-24-18(14)29/h4-7,9-10,12-13,25H,8,11H2,1-3H3,(H,27,30)/b7-6+
InChIKeyOWYAIVNNUCSZEU-VOTSOKGWSA-N
MW484.50 g/mol
LogP2.79
Rot. Bonds8

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

(E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 66858942) has the molecular formula C20H23F3N6O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is (E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
PubChem CID66858942
Molecular FormulaC20H23F3N6O3S
Molecular Weight484.50 g/mol
Exact Mass484.15
IUPAC Name(E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide
SMILESCC(C)CCNS(=O)(=O)NC(=O)/C=C/c1c(C(F)(F)F)nn(C)c1-n1ccc2cccnc21
InChIInChI=1S/C20H23F3N6O3S/c1-13(2)8-11-25-33(31,32)27-16(30)7-6-15-17(20(21,22)23)26-28(3)19(15)29-12-9-14-5-4-10-24-18(14)29/h4-7,9-10,12-13,25H,8,11H2,1-3H3,(H,27,30)/b7-6+
InChIKeyOWYAIVNNUCSZEU-VOTSOKGWSA-N
XLogP2.79
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.79
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 (E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide (CID 66858942) is (E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide is CC(C)CCNS(=O)(=O)NC(=O)/C=C/c1c(C(F)(F)F)nn(C)c1-n1ccc2cccnc21.
What is the InChIKey of (E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is OWYAIVNNUCSZEU-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H23F3N6O3S/c1-13(2)8-11-25-33(31,32)27-16(30)7-6-15-17(20(21,22)23)26-28(3)19(15)29-12-9-14-5-4-10-24-18(14)29/h4-7,9-10,12-13,25H,8,11H2,1-3H3,(H,27,30)/b7-6+.
What are the key properties of (E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide?
(E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 484.50 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methylbutylsulfamoyl)-3-[1-methyl-5-pyrrolo[2,3-b]pyridin-1-yl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 66858942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).