1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C26H27N7O2 — CID 138491227

About 1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 138491227) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 138491227
• Molecular Formula: C26H27N7O2
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.22
• IUPAC Name: 1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)CC1
• InChI: InChI=1S/C26H27N7O2/c1-2-24(34)31-11-6-17(7-12-31)26(35)32-13-8-18(16-32)22-14-20-19(5-10-27-25(20)30-22)21-15-29-33-23(21)4-3-9-28-33/h2-5,9-10,14-15,17-18H,1,6-8,11-13,16H2,(H,27,30)
• InChIKey: WQKOASUOSISMAI-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	3.01
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 1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 138491227) is 1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)CC1.

What is the InChIKey of 1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is WQKOASUOSISMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-2-24(34)31-11-6-17(7-12-31)26(35)32-13-8-18(16-32)22-14-20-19(5-10-27-25(20)30-22)21-15-29-33-23(21)4-3-9-28-33/h2-5,9-10,14-15,17-18H,1,6-8,11-13,16H2,(H,27,30).

What are the key properties of 1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 469.55 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138491227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).