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

C19H20F3N5O3S — CID 66858902

IUPAC3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide
SMILESCCCS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C19H20F3N5O3S/c1-4-9-31(29,30)25-16(28)6-5-15-12(2)24-26(3)18(15)27-8-7-13-10-14(19(20,21)22)11-23-17(13)27/h5-8,10-11H,4,9H2,1-3H3,(H,25,28)
InChIKeyZCFIWVZOXQNRMG-UHFFFAOYSA-N
MW455.46 g/mol
LogP2.96
Rot. Bonds6

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

3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide (PubChem CID 66858902) has the molecular formula C19H20F3N5O3S and a molecular weight of 455.46 g/mol. Its IUPAC name is 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide
PubChem CID66858902
Molecular FormulaC19H20F3N5O3S
Molecular Weight455.46 g/mol
Exact Mass455.12
IUPAC Name3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide
SMILESCCCS(=O)(=O)NC(=O)C=Cc1c(C)nn(C)c1-n1ccc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C19H20F3N5O3S/c1-4-9-31(29,30)25-16(28)6-5-15-12(2)24-26(3)18(15)27-8-7-13-10-14(19(20,21)22)11-23-17(13)27/h5-8,10-11H,4,9H2,1-3H3,(H,25,28)
InChIKeyZCFIWVZOXQNRMG-UHFFFAOYSA-N
XLogP2.96
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
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-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide?
The IUPAC name of 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide (CID 66858902) is 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-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-propylsulfonylprop-2-enamide?
The canonical SMILES for 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide is CCCS(=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-propylsulfonylprop-2-enamide?
The InChIKey is ZCFIWVZOXQNRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3S/c1-4-9-31(29,30)25-16(28)6-5-15-12(2)24-26(3)18(15)27-8-7-13-10-14(19(20,21)22)11-23-17(13)27/h5-8,10-11H,4,9H2,1-3H3,(H,25,28).
What are the key properties of 3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide?
3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-propylsulfonylprop-2-enamide has a molecular weight of 455.46 g/mol, XLogP of 2.96, 6 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-propylsulfonylprop-2-enamide is sourced from PubChem (CID 66858902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).