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

C20H20FN3O3S — CID 147100798

IUPAC1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc(F)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/C20H20FN3O3S/c1-11-7-16-20(22-11)17(9-14(23-16)10-18(25)12-3-4-12)24-15-6-5-13(21)8-19(15)28(2,26)27/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,23,24)
InChIKeyBKPQWJJQDKNKEJ-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.54
Rot. Bonds6

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

1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 147100798) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID147100798
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc(F)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/C20H20FN3O3S/c1-11-7-16-20(22-11)17(9-14(23-16)10-18(25)12-3-4-12)24-15-6-5-13(21)8-19(15)28(2,26)27/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,23,24)
InChIKeyBKPQWJJQDKNKEJ-UHFFFAOYSA-N
XLogP3.54
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 147100798) is 1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CC1=Nc2c(Nc3ccc(F)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.
What is the InChIKey of 1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is BKPQWJJQDKNKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-11-7-16-20(22-11)17(9-14(23-16)10-18(25)12-3-4-12)24-15-6-5-13(21)8-19(15)28(2,26)27/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,23,24).
What are the key properties of 1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 401.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 147100798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).