N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H29ClFN7O — CID 163375012

About N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375012) has the molecular formula C27H29ClFN7O and a molecular weight of 522.03 g/mol. Its IUPAC name is N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375012
• Molecular Formula: C27H29ClFN7O
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.21
• IUPAC Name: N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: COc1cc(C)c(-c2cc3c(NCC4CCNCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
• InChI: InChI=1S/C27H29ClFN7O/c1-16-9-25(37-2)32-13-20(16)18-10-24-26(33-12-17-5-7-31-8-6-17)21(14-34-36(24)15-18)27(30)35-23-11-19(29)3-4-22(23)28/h3-4,9-11,13-15,17,31,33H,5-8,12H2,1-2H3,(H2,30,35)
• InChIKey: UILOCGMKYHWOLM-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 101.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375012) is N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide is COc1cc(C)c(-c2cc3c(NCC4CCNCC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.

What is the InChIKey of N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is UILOCGMKYHWOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN7O/c1-16-9-25(37-2)32-13-20(16)18-10-24-26(33-12-17-5-7-31-8-6-17)21(14-34-36(24)15-18)27(30)35-23-11-19(29)3-4-22(23)28/h3-4,9-11,13-15,17,31,33H,5-8,12H2,1-2H3,(H2,30,35).

What are the key properties of N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 522.03 g/mol, XLogP of 4.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-(piperidin-4-ylmethylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).