4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide

C27H25ClN6O2 — CID 134521324

About 4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide

4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 134521324) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is 4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 134521324
• Molecular Formula: C27H25ClN6O2
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.17
• IUPAC Name: 4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=O)N1CCC[C@H](Cn2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(Cl)c32)C1
• InChI: InChI=1S/C27H25ClN6O2/c1-2-24(35)33-13-5-6-18(16-33)17-34-26-21(14-29-15-22(26)28)25(32-34)19-8-10-20(11-9-19)27(36)31-23-7-3-4-12-30-23/h2-4,7-12,14-15,18H,1,5-6,13,16-17H2,(H,30,31,36)/t18-/m0/s1
• InChIKey: VZFRZAYCDOUXIL-SFHVURJKSA-N
• XLogP: 4.82
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide (CID 134521324) is 4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CCC[C@H](Cn2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3cncc(Cl)c32)C1.

What is the InChIKey of 4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is VZFRZAYCDOUXIL-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c1-2-24(35)33-13-5-6-18(16-33)17-34-26-21(14-29-15-22(26)28)25(32-34)19-8-10-20(11-9-19)27(36)31-23-7-3-4-12-30-23/h2-4,7-12,14-15,18H,1,5-6,13,16-17H2,(H,30,31,36)/t18-/m0/s1.

What are the key properties of 4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?

4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 500.99 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 134521324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).