2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile

C27H19ClN8O3S — CID 90255973

About 2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile

2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile (PubChem CID 90255973) has the molecular formula C27H19ClN8O3S and a molecular weight of 571.02 g/mol. Its IUPAC name is 2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile.

Molecular Properties

• Compound Name: 2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile
• PubChem CID: 90255973
• Molecular Formula: C27H19ClN8O3S
• Molecular Weight: 571.02 g/mol
• Exact Mass: 570.10
• IUPAC Name: 2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile
• SMILES: Cn1cc(-c2cnc3c(c2)c(-c2nnc(N(CC#N)c4ccccc4Cl)o2)cn3S(=O)(=O)c2ccccc2)cn1
• InChI: InChI=1S/C27H19ClN8O3S/c1-34-16-19(15-31-34)18-13-21-22(17-36(25(21)30-14-18)40(37,38)20-7-3-2-4-8-20)26-32-33-27(39-26)35(12-11-29)24-10-6-5-9-23(24)28/h2-10,13-17H,12H2,1H3
• InChIKey: WKMPMNWZNJGJRA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 135.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	571.02
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile?

The IUPAC name of 2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile (CID 90255973) is 2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile.

What is the SMILES notation for 2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile?

The canonical SMILES for 2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile is Cn1cc(-c2cnc3c(c2)c(-c2nnc(N(CC#N)c4ccccc4Cl)o2)cn3S(=O)(=O)c2ccccc2)cn1.

What is the InChIKey of 2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile?

The InChIKey is WKMPMNWZNJGJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN8O3S/c1-34-16-19(15-31-34)18-13-21-22(17-36(25(21)30-14-18)40(37,38)20-7-3-2-4-8-20)26-32-33-27(39-26)35(12-11-29)24-10-6-5-9-23(24)28/h2-10,13-17H,12H2,1H3.

What are the key properties of 2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile?

2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile has a molecular weight of 571.02 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[5-[1-(benzenesulfonyl)-5-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazol-2-yl]-2-chloroanilino)acetonitrile is sourced from PubChem (CID 90255973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).