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

C29H33ClFN7O — CID 163375437

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

N'-(2-chloro-5-fluorophenyl)-4-[(2,2-dimethylpiperidin-4-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375437) has the molecular formula C29H33ClFN7O and a molecular weight of 550.08 g/mol. Its IUPAC name is N'-(2-chloro-5-fluorophenyl)-4-[(2,2-dimethylpiperidin-4-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-chloro-5-fluorophenyl)-4-[(2,2-dimethylpiperidin-4-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375437
• Molecular Formula: C29H33ClFN7O
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.24
• IUPAC Name: N'-(2-chloro-5-fluorophenyl)-4-[(2,2-dimethylpiperidin-4-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: COc1cc(C)c(-c2cc3c(NCC4CCNC(C)(C)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
• InChI: InChI=1S/C29H33ClFN7O/c1-17-9-26(39-4)33-14-21(17)19-10-25-27(34-13-18-7-8-35-29(2,3)12-18)22(15-36-38(25)16-19)28(32)37-24-11-20(31)5-6-23(24)30/h5-6,9-11,14-16,18,34-35H,7-8,12-13H2,1-4H3,(H2,32,37)
• InChIKey: RKRZVCVQOFMEAY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 101.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	5.73
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)-4-[(2,2-dimethylpiperidin-4-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-[(2,2-dimethylpiperidin-4-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375437) is N'-(2-chloro-5-fluorophenyl)-4-[(2,2-dimethylpiperidin-4-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

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

The canonical SMILES for N'-(2-chloro-5-fluorophenyl)-4-[(2,2-dimethylpiperidin-4-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is COc1cc(C)c(-c2cc3c(NCC4CCNC(C)(C)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.

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

The InChIKey is RKRZVCVQOFMEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN7O/c1-17-9-26(39-4)33-14-21(17)19-10-25-27(34-13-18-7-8-35-29(2,3)12-18)22(15-36-38(25)16-19)28(32)37-24-11-20(31)5-6-23(24)30/h5-6,9-11,14-16,18,34-35H,7-8,12-13H2,1-4H3,(H2,32,37).

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

N'-(2-chloro-5-fluorophenyl)-4-[(2,2-dimethylpiperidin-4-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 550.08 g/mol, XLogP of 5.73, 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)-4-[(2,2-dimethylpiperidin-4-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).