1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C20H18F3N3O3S — CID 140871703

IUPAC1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCS(=O)(=O)c1cc(F)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C20H18F3N3O3S/c1-30(28,29)18-6-11(21)4-5-13(18)25-14-7-12(8-17(27)10-2-3-10)24-15-9-16(20(22)23)26-19(14)15/h4-7,10,20H,2-3,8-9H2,1H3,(H,24,25)
InChIKeyDRGWUQANHVGXMA-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.78
Rot. Bonds7

About 1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 140871703) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID140871703
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCS(=O)(=O)c1cc(F)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C20H18F3N3O3S/c1-30(28,29)18-6-11(21)4-5-13(18)25-14-7-12(8-17(27)10-2-3-10)24-15-9-16(20(22)23)26-19(14)15/h4-7,10,20H,2-3,8-9H2,1H3,(H,24,25)
InChIKeyDRGWUQANHVGXMA-UHFFFAOYSA-N
XLogP3.78
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 140871703) is 1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CS(=O)(=O)c1cc(F)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is DRGWUQANHVGXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-30(28,29)18-6-11(21)4-5-13(18)25-14-7-12(8-17(27)10-2-3-10)24-15-9-16(20(22)23)26-19(14)15/h4-7,10,20H,2-3,8-9H2,1H3,(H,24,25).
What are the key properties of 1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 437.44 g/mol, XLogP of 3.78, 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-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 140871703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).