5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one

C26H23IN6O — CID 163385382

About 5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one

5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one (PubChem CID 163385382) has the molecular formula C26H23IN6O and a molecular weight of 562.42 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one.

Molecular Properties

• Compound Name: 5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
• PubChem CID: 163385382
• Molecular Formula: C26H23IN6O
• Molecular Weight: 562.42 g/mol
• Exact Mass: 562.10
• IUPAC Name: 5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
• SMILES: Cn1cc2cc(-n3nc4c(I)cn(CC5CC5)c4c(-c4ccc(C5CC5)nc4)c3=O)ccc2n1
• InChI: InChI=1S/C26H23IN6O/c1-31-13-18-10-19(7-9-22(18)29-31)33-26(34)23(17-6-8-21(28-11-17)16-4-5-16)25-24(30-33)20(27)14-32(25)12-15-2-3-15/h6-11,13-16H,2-5,12H2,1H3
• InChIKey: HQHGDQWIGGGUJL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 70.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.42
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?

The IUPAC name of 5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one (CID 163385382) is 5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one.

What is the SMILES notation for 5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?

The canonical SMILES for 5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one is Cn1cc2cc(-n3nc4c(I)cn(CC5CC5)c4c(-c4ccc(C5CC5)nc4)c3=O)ccc2n1.

What is the InChIKey of 5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?

The InChIKey is HQHGDQWIGGGUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23IN6O/c1-31-13-18-10-19(7-9-22(18)29-31)33-26(34)23(17-6-8-21(28-11-17)16-4-5-16)25-24(30-33)20(27)14-32(25)12-15-2-3-15/h6-11,13-16H,2-5,12H2,1H3.

What are the key properties of 5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?

5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one has a molecular weight of 562.42 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one is sourced from PubChem (CID 163385382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).