1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C36H27Cl4N16O2+ — CID 156887204

About 1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 156887204) has the molecular formula C36H27Cl4N16O2+ and a molecular weight of 857.53 g/mol. Its IUPAC name is 1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• PubChem CID: 156887204
• Molecular Formula: C36H27Cl4N16O2+
• Molecular Weight: 857.53 g/mol
• Exact Mass: 855.13
• IUPAC Name: 1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• SMILES: O=C(Nc1cnc(-n2ncc[n+]2C2CC2c2c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnn3ccc(Cl)c23)c(Cl)c1)Nc1cnn2cc(Cl)cc2c1C1CC1
• InChI: InChI=1S/C36H26Cl4N16O2/c37-19-9-29-30(18-1-2-18)26(15-47-53(29)17-19)50-35(57)49-21-11-25(40)34(42-14-21)56-45-6-8-54(56)28-12-22(28)31-27(16-46-52-7-3-23(38)32(31)52)51-36(58)48-20-10-24(39)33(41-13-20)55-43-4-5-44-55/h3-11,13-18,22,28H,1-2,12H2,(H3-,45,48,49,50,51,57,58)/p+1
• InChIKey: DRAWJEOAWWPPPL-UHFFFAOYSA-O
• XLogP: 7.33
• TPSA: 195.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.53
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The IUPAC name of 1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 156887204) is 1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is O=C(Nc1cnc(-n2ncc[n+]2C2CC2c2c(NC(=O)Nc3cnc(-n4nccn4)c(Cl)c3)cnn3ccc(Cl)c23)c(Cl)c1)Nc1cnn2cc(Cl)cc2c1C1CC1.

What is the InChIKey of 1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The InChIKey is DRAWJEOAWWPPPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H26Cl4N16O2/c37-19-9-29-30(18-1-2-18)26(15-47-53(29)17-19)50-35(57)49-21-11-25(40)34(42-14-21)56-45-6-8-54(56)28-12-22(28)31-27(16-46-52-7-3-23(38)32(31)52)51-36(58)48-20-10-24(39)33(41-13-20)55-43-4-5-44-55/h3-11,13-18,22,28H,1-2,12H2,(H3-,45,48,49,50,51,57,58)/p+1.

What are the key properties of 1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 857.53 g/mol, XLogP of 7.33, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-4-[2-[2-[3-chloro-5-[(6-chloro-4-cyclopropylpyrrolo[1,2-b]pyridazin-3-yl)carbamoylamino]-2-pyridinyl]triazol-1-ium-1-yl]cyclopropyl]pyrrolo[1,2-b]pyridazin-3-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 156887204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).