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

C24H25F2N3O3S — CID 147492245

IUPAC2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone
SMILESCC1=Nc2c(Nc3ccc(C4CCC4)cc3S(C)(=O)=O)cc(CC(=O)[C@H]3CC3(F)F)nc2C1
InChIInChI=1S/C24H25F2N3O3S/c1-13-8-19-23(27-13)20(10-16(28-19)11-21(30)17-12-24(17,25)26)29-18-7-6-15(14-4-3-5-14)9-22(18)33(2,31)32/h6-7,9-10,14,17H,3-5,8,11-12H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyFFTMEZHOHJOWBX-QGZVFWFLSA-N
MW473.55 g/mol
LogP4.91
Rot. Bonds7

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

2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone (PubChem CID 147492245) has the molecular formula C24H25F2N3O3S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone.

Molecular Properties

Compound Name2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone
PubChem CID147492245
Molecular FormulaC24H25F2N3O3S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone
SMILESCC1=Nc2c(Nc3ccc(C4CCC4)cc3S(C)(=O)=O)cc(CC(=O)[C@H]3CC3(F)F)nc2C1
InChIInChI=1S/C24H25F2N3O3S/c1-13-8-19-23(27-13)20(10-16(28-19)11-21(30)17-12-24(17,25)26)29-18-7-6-15(14-4-3-5-14)9-22(18)33(2,31)32/h6-7,9-10,14,17H,3-5,8,11-12H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyFFTMEZHOHJOWBX-QGZVFWFLSA-N
XLogP4.91
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-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-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone?
The IUPAC name of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone (CID 147492245) is 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone.
What is the SMILES notation for 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone?
The canonical SMILES for 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone is CC1=Nc2c(Nc3ccc(C4CCC4)cc3S(C)(=O)=O)cc(CC(=O)[C@H]3CC3(F)F)nc2C1.
What is the InChIKey of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone?
The InChIKey is FFTMEZHOHJOWBX-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25F2N3O3S/c1-13-8-19-23(27-13)20(10-16(28-19)11-21(30)17-12-24(17,25)26)29-18-7-6-15(14-4-3-5-14)9-22(18)33(2,31)32/h6-7,9-10,14,17H,3-5,8,11-12H2,1-2H3,(H,28,29)/t17-/m1/s1.
What are the key properties of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone?
2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone has a molecular weight of 473.55 g/mol, XLogP of 4.91, 7 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-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone is sourced from PubChem (CID 147492245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).