4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C30H35F2N7O2 — CID 163375254

About 4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375254) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375254
• Molecular Formula: C30H35F2N7O2
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.28
• IUPAC Name: 4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NC[C@H]1CCCN1CC(F)F
• InChI: InChI=1S/C30H35F2N7O2/c1-4-19-11-22(40)7-8-25(19)37-30(33)24-15-36-39-16-20(23-14-34-28(41-3)10-18(23)2)12-26(39)29(24)35-13-21-6-5-9-38(21)17-27(31)32/h7-8,10-12,14-16,21,27,35,40H,4-6,9,13,17H2,1-3H3,(H2,33,37)/t21-/m1/s1
• InChIKey: QKTPBPUAOFIRKA-OAQYLSRUSA-N
• XLogP: 5.16
• TPSA: 113.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375254) is 4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NC[C@H]1CCCN1CC(F)F.

What is the InChIKey of 4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is QKTPBPUAOFIRKA-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-4-19-11-22(40)7-8-25(19)37-30(33)24-15-36-39-16-20(23-14-34-28(41-3)10-18(23)2)12-26(39)29(24)35-13-21-6-5-9-38(21)17-27(31)32/h7-8,10-12,14-16,21,27,35,40H,4-6,9,13,17H2,1-3H3,(H2,33,37)/t21-/m1/s1.

What are the key properties of 4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 563.65 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).