4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide

C27H26ClN7O3 — CID 146524150

About 4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide

4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide (PubChem CID 146524150) has the molecular formula C27H26ClN7O3 and a molecular weight of 532.00 g/mol. Its IUPAC name is 4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
• PubChem CID: 146524150
• Molecular Formula: C27H26ClN7O3
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.18
• IUPAC Name: 4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3OC)c3c(N)ncc(Cl)c32)C1
• InChI: InChI=1S/C27H26ClN7O3/c1-3-22(36)34-12-6-7-17(15-34)35-25-19(28)14-31-26(29)23(25)24(33-35)18-10-9-16(13-20(18)38-2)27(37)32-21-8-4-5-11-30-21/h3-5,8-11,13-14,17H,1,6-7,12,15H2,2H3,(H2,29,31)(H,30,32,37)
• InChIKey: AUIFYUMLXKUUFI-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide (CID 146524150) is 4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3OC)c3c(N)ncc(Cl)c32)C1.

What is the InChIKey of 4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide?

The InChIKey is AUIFYUMLXKUUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O3/c1-3-22(36)34-12-6-7-17(15-34)35-25-19(28)14-31-26(29)23(25)24(33-35)18-10-9-16(13-20(18)38-2)27(37)32-21-8-4-5-11-30-21/h3-5,8-11,13-14,17H,1,6-7,12,15H2,2H3,(H2,29,31)(H,30,32,37).

What are the key properties of 4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide?

4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide has a molecular weight of 532.00 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 146524150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).