3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide

C53H48N14O4 — CID 138500276

About 3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide

3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide (PubChem CID 138500276) has the molecular formula C53H48N14O4 and a molecular weight of 945.06 g/mol. Its IUPAC name is 3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide
• PubChem CID: 138500276
• Molecular Formula: C53H48N14O4
• Molecular Weight: 945.06 g/mol
• Exact Mass: 944.40
• IUPAC Name: 3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide
• SMILES: C#CC(=O)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)cc(CCC(=O)Nc5cccc(C(=O)N6CCC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)C6)c5)nc4[nH]3)C2)CC1
• InChI: InChI=1S/C53H48N14O4/c1-2-49(69)63-20-13-32(14-21-63)52(70)64-22-15-35(30-64)45-27-41-39(43-29-58-67-47(43)9-5-18-56-67)25-37(60-51(41)62-45)10-11-48(68)59-36-7-3-6-33(24-36)53(71)65-23-16-34(31-65)44-26-40-38(12-19-54-50(40)61-44)42-28-57-66-46(42)8-4-17-55-66/h1,3-9,12,17-19,24-29,32,34-35H,10-11,13-16,20-23,30-31H2,(H,54,61)(H,59,68)(H,60,62)
• InChIKey: JZCLKVGSTSNCGQ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 207.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.06
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide?

The IUPAC name of 3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide (CID 138500276) is 3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide.

What is the SMILES notation for 3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide?

The canonical SMILES for 3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide is C#CC(=O)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)cc(CCC(=O)Nc5cccc(C(=O)N6CCC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)C6)c5)nc4[nH]3)C2)CC1.

What is the InChIKey of 3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide?

The InChIKey is JZCLKVGSTSNCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N14O4/c1-2-49(69)63-20-13-32(14-21-63)52(70)64-22-15-35(30-64)45-27-41-39(43-29-58-67-47(43)9-5-18-56-67)25-37(60-51(41)62-45)10-11-48(68)59-36-7-3-6-33(24-36)53(71)65-23-16-34(31-65)44-26-40-38(12-19-54-50(40)61-44)42-28-57-66-46(42)8-4-17-55-66/h1,3-9,12,17-19,24-29,32,34-35H,10-11,13-16,20-23,30-31H2,(H,54,61)(H,59,68)(H,60,62).

What are the key properties of 3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide?

3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide has a molecular weight of 945.06 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-(1-prop-2-ynoylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-N-[3-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]phenyl]propanamide is sourced from PubChem (CID 138500276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).