4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H22F3N7O2 — CID 134521305

About 4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 134521305) has the molecular formula C28H22F3N7O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is 4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 134521305
• Molecular Formula: C28H22F3N7O2
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.18
• IUPAC Name: 4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3cncc(C#N)c32)C1
• InChI: InChI=1S/C28H22F3N7O2/c1-2-24(39)37-11-3-4-21(16-37)38-26-19(13-32)14-33-15-22(26)25(36-38)17-5-7-18(8-6-17)27(40)35-23-12-20(9-10-34-23)28(29,30)31/h2,5-10,12,14-15,21H,1,3-4,11,16H2,(H,34,35,40)
• InChIKey: MQNLBTZPVCURAO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 134521305) is 4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3cncc(C#N)c32)C1.

What is the InChIKey of 4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is MQNLBTZPVCURAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O2/c1-2-24(39)37-11-3-4-21(16-37)38-26-19(13-32)14-33-15-22(26)25(36-38)17-5-7-18(8-6-17)27(40)35-23-12-20(9-10-34-23)28(29,30)31/h2,5-10,12,14-15,21H,1,3-4,11,16H2,(H,34,35,40).

What are the key properties of 4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 545.53 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-cyano-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 134521305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).