1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C20H19F2N3O3S — CID 146882853

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCS(=O)(=O)c1ccccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C20H19F2N3O3S/c1-29(27,28)18-5-3-2-4-13(18)24-14-8-12(9-17(26)11-6-7-11)23-15-10-16(20(21)22)25-19(14)15/h2-5,8,11,20H,6-7,9-10H2,1H3,(H,23,24)
InChIKeySTXUCRZHKOXDRC-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.64
Rot. Bonds7

About 1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 146882853) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID146882853
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCS(=O)(=O)c1ccccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C20H19F2N3O3S/c1-29(27,28)18-5-3-2-4-13(18)24-14-8-12(9-17(26)11-6-7-11)23-15-10-16(20(21)22)25-19(14)15/h2-5,8,11,20H,6-7,9-10H2,1H3,(H,23,24)
InChIKeySTXUCRZHKOXDRC-UHFFFAOYSA-N
XLogP3.64
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 146882853) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CS(=O)(=O)c1ccccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is STXUCRZHKOXDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-29(27,28)18-5-3-2-4-13(18)24-14-8-12(9-17(26)11-6-7-11)23-15-10-16(20(21)22)25-19(14)15/h2-5,8,11,20H,6-7,9-10H2,1H3,(H,23,24).
What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 419.45 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 146882853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).