2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone

C29H20FN7O — CID 176530404

About 2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone

2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone (PubChem CID 176530404) has the molecular formula C29H20FN7O and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone.

Molecular Properties

• Compound Name: 2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone
• PubChem CID: 176530404
• Molecular Formula: C29H20FN7O
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.17
• IUPAC Name: 2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone
• SMILES: O=C=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1)C1CC1
• InChI: InChI=1S/C29H20FN7O/c30-24-4-2-1-3-20(24)23-13-32-14-26-21(23)9-25(35-26)28-22-8-18(11-33-29(22)37-36-28)17-7-19(12-31-10-17)34-27(15-38)16-5-6-16/h1-4,7-14,16,34-35H,5-6H2,(H,33,36,37)
• InChIKey: COAQEMOXABFDIQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone?

The IUPAC name of 2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone (CID 176530404) is 2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone.

What is the SMILES notation for 2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone?

The canonical SMILES for 2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone is O=C=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1)C1CC1.

What is the InChIKey of 2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone?

The InChIKey is COAQEMOXABFDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN7O/c30-24-4-2-1-3-20(24)23-13-32-14-26-21(23)9-25(35-26)28-22-8-18(11-33-29(22)37-36-28)17-7-19(12-31-10-17)34-27(15-38)16-5-6-16/h1-4,7-14,16,34-35H,5-6H2,(H,33,36,37).

What are the key properties of 2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone?

2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone has a molecular weight of 501.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-2-[[5-[3-[4-(2-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]ethenone is sourced from PubChem (CID 176530404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).