[1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate

C52H52N14O4 — CID 138500240

About [1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate

[1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 138500240) has the molecular formula C52H52N14O4 and a molecular weight of 937.08 g/mol. Its IUPAC name is [1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
• PubChem CID: 138500240
• Molecular Formula: C52H52N14O4
• Molecular Weight: 937.08 g/mol
• Exact Mass: 936.43
• IUPAC Name: [1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
• SMILES: CC(C)(Cc1cnc2[nH]c(C3CCN(C(=O)c4cccc(N)c4)C3)cc2c1-c1cnn2ncccc12)OC(=O)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)CC1
• InChI: InChI=1S/C52H52N14O4/c1-52(2,25-35-26-55-48-39(46(35)41-28-59-66-45(41)9-5-16-57-66)24-43(61-48)34-14-21-64(30-34)50(68)32-6-3-7-36(53)22-32)70-51(69)62-18-11-31(12-19-62)49(67)63-20-13-33(29-63)42-23-38-37(10-17-54-47(38)60-42)40-27-58-65-44(40)8-4-15-56-65/h3-10,15-17,22-24,26-28,31,33-34H,11-14,18-21,25,29-30,53H2,1-2H3,(H,54,60)(H,55,61)
• InChIKey: CNRFEWNVZFXEGT-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 213.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.08
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?

The IUPAC name of [1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 138500240) is [1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate.

What is the SMILES notation for [1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?

The canonical SMILES for [1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate is CC(C)(Cc1cnc2[nH]c(C3CCN(C(=O)c4cccc(N)c4)C3)cc2c1-c1cnn2ncccc12)OC(=O)N1CCC(C(=O)N2CCC(c3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)C2)CC1.

What is the InChIKey of [1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?

The InChIKey is CNRFEWNVZFXEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N14O4/c1-52(2,25-35-26-55-48-39(46(35)41-28-59-66-45(41)9-5-16-57-66)24-43(61-48)34-14-21-64(30-34)50(68)32-6-3-7-36(53)22-32)70-51(69)62-18-11-31(12-19-62)49(67)63-20-13-33(29-63)42-23-38-37(10-17-54-47(38)60-42)40-27-58-65-44(40)8-4-15-56-65/h3-10,15-17,22-24,26-28,31,33-34H,11-14,18-21,25,29-30,53H2,1-2H3,(H,54,60)(H,55,61).

What are the key properties of [1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?

[1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 937.08 g/mol, XLogP of 7.26, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[1-(3-aminobenzoyl)pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 138500240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).