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

C26H23IN6O — CID 163385382

IUPAC5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
SMILESCn1cc2cc(-n3nc4c(I)cn(CC5CC5)c4c(-c4ccc(C5CC5)nc4)c3=O)ccc2n1
InChIInChI=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
InChIKeyHQHGDQWIGGGUJL-UHFFFAOYSA-N
MW562.42 g/mol
LogP5.03
Rot. Bonds5

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 Name5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
PubChem CID163385382
Molecular FormulaC26H23IN6O
Molecular Weight562.42 g/mol
Exact Mass562.10
IUPAC Name5-(cyclopropylmethyl)-4-(6-cyclopropyl-3-pyridinyl)-7-iodo-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
SMILESCn1cc2cc(-n3nc4c(I)cn(CC5CC5)c4c(-c4ccc(C5CC5)nc4)c3=O)ccc2n1
InChIInChI=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
InChIKeyHQHGDQWIGGGUJL-UHFFFAOYSA-N
XLogP5.03
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).