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

C24H23F4N3O3S — CID 146817486

IUPAC2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESCS(=O)(=O)c1cc(C2CCC2)ccc1Nc1cc(CC(=O)C2CC2(F)F)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C24H23F4N3O3S/c1-35(33,34)21-7-13(12-3-2-4-12)5-6-16(21)30-17-8-14(9-20(32)15-11-24(15,27)28)29-18-10-19(23(25)26)31-22(17)18/h5-8,12,15,23H,2-4,9-11H2,1H3,(H,29,30)
InChIKeySBJSQPOZVDBNSU-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.16
Rot. Bonds8

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

2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone (PubChem CID 146817486) has the molecular formula C24H23F4N3O3S and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone.

Molecular Properties

Compound Name2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone
PubChem CID146817486
Molecular FormulaC24H23F4N3O3S
Molecular Weight509.53 g/mol
Exact Mass509.14
IUPAC Name2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone
SMILESCS(=O)(=O)c1cc(C2CCC2)ccc1Nc1cc(CC(=O)C2CC2(F)F)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C24H23F4N3O3S/c1-35(33,34)21-7-13(12-3-2-4-12)5-6-16(21)30-17-8-14(9-20(32)15-11-24(15,27)28)29-18-10-19(23(25)26)31-22(17)18/h5-8,12,15,23H,2-4,9-11H2,1H3,(H,29,30)
InChIKeySBJSQPOZVDBNSU-UHFFFAOYSA-N
XLogP5.16
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone?
The IUPAC name of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone (CID 146817486) is 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone.
What is the SMILES notation for 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone?
The canonical SMILES for 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone is CS(=O)(=O)c1cc(C2CCC2)ccc1Nc1cc(CC(=O)C2CC2(F)F)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone?
The InChIKey is SBJSQPOZVDBNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O3S/c1-35(33,34)21-7-13(12-3-2-4-12)5-6-16(21)30-17-8-14(9-20(32)15-11-24(15,27)28)29-18-10-19(23(25)26)31-22(17)18/h5-8,12,15,23H,2-4,9-11H2,1H3,(H,29,30).
What are the key properties of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone?
2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone has a molecular weight of 509.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone is sourced from PubChem (CID 146817486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).