1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide

C24H25N7O2 — CID 138491082

About 1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide

1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide (PubChem CID 138491082) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 138491082
• Molecular Formula: C24H25N7O2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.21
• IUPAC Name: 1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide
• SMILES: C=CC(=O)N1CCCC(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
• InChI: InChI=1S/C24H25N7O2/c1-2-22(32)30-12-4-5-16(15-30)24(33)26-10-7-17-13-19-18(8-11-25-23(19)29-17)20-14-28-31-21(20)6-3-9-27-31/h2-3,6,8-9,11,13-14,16H,1,4-5,7,10,12,15H2,(H,25,29)(H,26,33)
• InChIKey: XLSHRPNWUYTKHL-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
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 1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of 1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide (CID 138491082) is 1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for 1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1.

What is the InChIKey of 1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide?

The InChIKey is XLSHRPNWUYTKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-2-22(32)30-12-4-5-16(15-30)24(33)26-10-7-17-13-19-18(8-11-25-23(19)29-17)20-14-28-31-21(20)6-3-9-27-31/h2-3,6,8-9,11,13-14,16H,1,4-5,7,10,12,15H2,(H,25,29)(H,26,33).

What are the key properties of 1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide?

1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 138491082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).