[1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol

C28H29ClN8O — CID 144992973

About [1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol

[1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol (PubChem CID 144992973) has the molecular formula C28H29ClN8O and a molecular weight of 529.05 g/mol. Its IUPAC name is [1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol.

Molecular Properties

• Compound Name: [1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol
• PubChem CID: 144992973
• Molecular Formula: C28H29ClN8O
• Molecular Weight: 529.05 g/mol
• Exact Mass: 528.22
• IUPAC Name: [1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol
• SMILES: OC(NCc1ccccn1)c1cn(CCCCc2cc3c(-c4cccc(Cl)c4)c(C4CC4)[nH]c3nn2)nn1
• InChI: InChI=1S/C28H29ClN8O/c29-20-7-5-6-19(14-20)25-23-15-21(33-35-27(23)32-26(25)18-10-11-18)8-2-4-13-37-17-24(34-36-37)28(38)31-16-22-9-1-3-12-30-22/h1,3,5-7,9,12,14-15,17-18,28,31,38H,2,4,8,10-11,13,16H2,(H,32,35)
• InChIKey: GDYBPPLPXJJYSW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 117.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.05
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol?

The IUPAC name of [1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol (CID 144992973) is [1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol.

What is the SMILES notation for [1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol?

The canonical SMILES for [1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol is OC(NCc1ccccn1)c1cn(CCCCc2cc3c(-c4cccc(Cl)c4)c(C4CC4)[nH]c3nn2)nn1.

What is the InChIKey of [1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol?

The InChIKey is GDYBPPLPXJJYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O/c29-20-7-5-6-19(14-20)25-23-15-21(33-35-27(23)32-26(25)18-10-11-18)8-2-4-13-37-17-24(34-36-37)28(38)31-16-22-9-1-3-12-30-22/h1,3,5-7,9,12,14-15,17-18,28,31,38H,2,4,8,10-11,13,16H2,(H,32,35).

What are the key properties of [1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol?

[1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol has a molecular weight of 529.05 g/mol, XLogP of 4.95, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[5-(3-chlorophenyl)-6-cyclopropyl-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazol-4-yl]-(pyridin-2-ylmethylamino)methanol is sourced from PubChem (CID 144992973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).