3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide

C26H25N5O2S — CID 118069559

IUPAC3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide
SMILESCNS(=O)c1cccc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)c1
InChIInChI=1S/C26H25N5O2S/c1-16-25(18(3)33-30-16)20-13-24-26(29-14-20)22(19-8-7-9-21(12-19)34(32)27-4)15-31(24)17(2)23-10-5-6-11-28-23/h5-15,17,27H,1-4H3/t17-,34?/m0/s1
InChIKeyZKQYLSMLCVGCSJ-PJEDDKAUSA-N
MW471.59 g/mol
LogP5.22
Rot. Bonds6

About 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide

3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide (PubChem CID 118069559) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide.

Molecular Properties

Compound Name3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide
PubChem CID118069559
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide
SMILESCNS(=O)c1cccc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)c1
InChIInChI=1S/C26H25N5O2S/c1-16-25(18(3)33-30-16)20-13-24-26(29-14-20)22(19-8-7-9-21(12-19)34(32)27-4)15-31(24)17(2)23-10-5-6-11-28-23/h5-15,17,27H,1-4H3/t17-,34?/m0/s1
InChIKeyZKQYLSMLCVGCSJ-PJEDDKAUSA-N
XLogP5.22
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide?
The IUPAC name of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide (CID 118069559) is 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide.
What is the SMILES notation for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide?
The canonical SMILES for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide is CNS(=O)c1cccc(-c2cn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)c1.
What is the InChIKey of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide?
The InChIKey is ZKQYLSMLCVGCSJ-PJEDDKAUSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-16-25(18(3)33-30-16)20-13-24-26(29-14-20)22(19-8-7-9-21(12-19)34(32)27-4)15-31(24)17(2)23-10-5-6-11-28-23/h5-15,17,27H,1-4H3/t17-,34?/m0/s1.
What are the key properties of 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide?
3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide has a molecular weight of 471.59 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-N-methylbenzenesulfinamide is sourced from PubChem (CID 118069559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).