3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide

C23H21ClN8O2 — CID 136969790

About 3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide

3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide (PubChem CID 136969790) has the molecular formula C23H21ClN8O2 and a molecular weight of 476.93 g/mol. Its IUPAC name is 3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide
• PubChem CID: 136969790
• Molecular Formula: C23H21ClN8O2
• Molecular Weight: 476.93 g/mol
• Exact Mass: 476.15
• IUPAC Name: 3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide
• SMILES: Cn1cc(-c2cnc3[nH]cc(C4NN/C(=N/c5ccc(C(=O)NC6CC6)cc5Cl)O4)c3c2)cn1
• InChI: InChI=1S/C23H21ClN8O2/c1-32-11-14(9-27-32)13-6-16-17(10-26-20(16)25-8-13)22-30-31-23(34-22)29-19-5-2-12(7-18(19)24)21(33)28-15-3-4-15/h2,5-11,15,22,30H,3-4H2,1H3,(H,25,26)(H,28,33)(H,29,31)
• InChIKey: JFBUWIBBEZLXED-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 121.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.93
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide?

The IUPAC name of 3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide (CID 136969790) is 3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide.

What is the SMILES notation for 3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide?

The canonical SMILES for 3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide is Cn1cc(-c2cnc3[nH]cc(C4NN/C(=N/c5ccc(C(=O)NC6CC6)cc5Cl)O4)c3c2)cn1.

What is the InChIKey of 3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide?

The InChIKey is JFBUWIBBEZLXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O2/c1-32-11-14(9-27-32)13-6-16-17(10-26-20(16)25-8-13)22-30-31-23(34-22)29-19-5-2-12(7-18(19)24)21(33)28-15-3-4-15/h2,5-11,15,22,30H,3-4H2,1H3,(H,25,26)(H,28,33)(H,29,31).

What are the key properties of 3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide?

3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide has a molecular weight of 476.93 g/mol, XLogP of 3.32, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-cyclopropyl-4-[[5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazolidin-2-ylidene]amino]benzamide is sourced from PubChem (CID 136969790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).