3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

C21H24F3N5O3S — CID 66860294

IUPAC3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C21H24F3N5O3S/c1-4-5-6-11-33(31,32)27-18(30)8-7-17-14(2)26-28(3)20(17)29-10-9-15-12-16(21(22,23)24)13-25-19(15)29/h7-10,12-13H,4-6,11H2,1-3H3,(H,27,30)
InChIKeyVQIPMTCLLAGUPL-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.74
Rot. Bonds8

About 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide

3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 66860294) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID66860294
Molecular FormulaC21H24F3N5O3S
Molecular Weight483.52 g/mol
Exact Mass483.16
IUPAC Name3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C21H24F3N5O3S/c1-4-5-6-11-33(31,32)27-18(30)8-7-17-14(2)26-28(3)20(17)29-10-9-15-12-16(21(22,23)24)13-25-19(15)29/h7-10,12-13H,4-6,11H2,1-3H3,(H,27,30)
InChIKeyVQIPMTCLLAGUPL-UHFFFAOYSA-N
XLogP3.74
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide
CID 66861511
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66861089
3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860461
(E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859818
(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
1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea
CID 66860756
butylsulfamoyl-[3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]propyl]carbamic acid
CID 66859458
(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide
CID 66860960
N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide
CID 66859585
3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859274
3-[5-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66874050
(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

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide (CID 66860294) is 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21.
What is the InChIKey of 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is VQIPMTCLLAGUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O3S/c1-4-5-6-11-33(31,32)27-18(30)8-7-17-14(2)26-28(3)20(17)29-10-9-15-12-16(21(22,23)24)13-25-19(15)29/h7-10,12-13H,4-6,11H2,1-3H3,(H,27,30).
What are the key properties of 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide?
3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 483.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 66860294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).