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

C26H31N3O4S — CID 147028548

IUPAC1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc([C@@H]4CCC(C)(C)O4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/C26H31N3O4S/c1-15-11-20-25(27-15)21(13-18(28-20)14-22(30)16-5-6-16)29-19-8-7-17(12-24(19)34(4,31)32)23-9-10-26(2,3)33-23/h7-8,12-13,16,23H,5-6,9-11,14H2,1-4H3,(H,28,29)/t23-/m0/s1
InChIKeyAXDBZAHTBXNTMB-QHCPKHFHSA-N
MW481.62 g/mol
LogP5.03
Rot. Bonds7

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

1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 147028548) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID147028548
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc([C@@H]4CCC(C)(C)O4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/C26H31N3O4S/c1-15-11-20-25(27-15)21(13-18(28-20)14-22(30)16-5-6-16)29-19-8-7-17(12-24(19)34(4,31)32)23-9-10-26(2,3)33-23/h7-8,12-13,16,23H,5-6,9-11,14H2,1-4H3,(H,28,29)/t23-/m0/s1
InChIKeyAXDBZAHTBXNTMB-QHCPKHFHSA-N
XLogP5.03
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 147028548) is 1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CC1=Nc2c(Nc3ccc([C@@H]4CCC(C)(C)O4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.
What is the InChIKey of 1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is AXDBZAHTBXNTMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-15-11-20-25(27-15)21(13-18(28-20)14-22(30)16-5-6-16)29-19-8-7-17(12-24(19)34(4,31)32)23-9-10-26(2,3)33-23/h7-8,12-13,16,23H,5-6,9-11,14H2,1-4H3,(H,28,29)/t23-/m0/s1.
What are the key properties of 1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 481.62 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 147028548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).