2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone

C₆₇H₆₅Cl₄FIN₁₉O₂ — CID 158418597

About 2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone

2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 158418597) has the molecular formula C₆₇H₆₅Cl₄FIN₁₉O₂ and a molecular weight of 1456.10 g/mol. Its IUPAC name is 2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone
• PubChem CID: 158418597
• Molecular Formula: C₆₇H₆₅Cl₄FIN₁₉O₂
• Molecular Weight: 1456.10 g/mol
• Exact Mass: 1453.34
• IUPAC Name: 2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone
• SMILES: Cc1[nH]nc2nnc(-c3ccccc3)c(Cl)c12.Cc1nn(CC(=O)N2CCCC2)c2nnc(-c3ccccc3)c(Cl)c12.Cc1nn(CCN2CCN(C)CC2)c2nnc(-c3ccccc3)c(Cl)c12.O=C(Cn1cc(I)c2c(Cl)c(-c3ccccc3)nnc21)N1CC[C@@H](F)C1
• InChI: InChI=1S/C19H23ClN6.C18H15ClFIN4O.C18H18ClN5O.C12H9ClN4/c1-14-16-17(20)18(15-6-4-3-5-7-15)21-22-19(16)26(23-14)13-12-25-10-8-24(2)9-11-25;19-16-15-13(21)9-25(10-14(26)24-7-6-12(20)8-24)18(15)23-22-17(16)11-4-2-1-3-5-11;1-12-15-16(19)17(13-7-3-2-4-8-13)20-21-18(15)24(22-12)11-14(25)23-9-5-6-10-23;1-7-9-10(13)11(8-5-3-2-4-6-8)15-17-12(9)16-14-7/h3-7H,8-13H2,1-2H3;1-5,9,12H,6-8,10H2;2-4,7-8H,5-6,9-11H2,1H3;2-6H,1H3,(H,14,16,17)/t;12-;;/m.1../s1
• InChIKey: HAFCMZVZBXRERC-CUIWIQFNSA-N
• XLogP: 12.69
• TPSA: 219.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.10
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone (CID 158418597) is 2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone is Cc1[nH]nc2nnc(-c3ccccc3)c(Cl)c12.Cc1nn(CC(=O)N2CCCC2)c2nnc(-c3ccccc3)c(Cl)c12.Cc1nn(CCN2CCN(C)CC2)c2nnc(-c3ccccc3)c(Cl)c12.O=C(Cn1cc(I)c2c(Cl)c(-c3ccccc3)nnc21)N1CC[C@@H](F)C1.

What is the InChIKey of 2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone?

The InChIKey is HAFCMZVZBXRERC-CUIWIQFNSA-N. The full InChI is InChI=1S/C19H23ClN6.C18H15ClFIN4O.C18H18ClN5O.C12H9ClN4/c1-14-16-17(20)18(15-6-4-3-5-7-15)21-22-19(16)26(23-14)13-12-25-10-8-24(2)9-11-25;19-16-15-13(21)9-25(10-14(26)24-7-6-12(20)8-24)18(15)23-22-17(16)11-4-2-1-3-5-11;1-12-15-16(19)17(13-7-3-2-4-8-13)20-21-18(15)24(22-12)11-14(25)23-9-5-6-10-23;1-7-9-10(13)11(8-5-3-2-4-6-8)15-17-12(9)16-14-7/h3-7H,8-13H2,1-2H3;1-5,9,12H,6-8,10H2;2-4,7-8H,5-6,9-11H2,1H3;2-6H,1H3,(H,14,16,17)/t;12-;;/m.1../s1.

What are the key properties of 2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone?

2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 1456.10 g/mol, XLogP of 12.69, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-5-iodo-3-phenylpyrrolo[2,3-c]pyridazin-7-yl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone;4-chloro-3-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-methyl-5-phenyl-2H-pyrazolo[3,4-c]pyridazine;2-(4-chloro-3-methyl-5-phenylpyrazolo[3,4-c]pyridazin-1-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 158418597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158418597 — identifiers, structure, computed properties (public domain)

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