tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate

C31H36FN7O3 — CID 163375429

About tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 163375429) has the molecular formula C31H36FN7O3 and a molecular weight of 573.67 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 163375429
• Molecular Formula: C31H36FN7O3
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.29
• IUPAC Name: tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cccnc3F)cc2c1NC[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H36FN7O3/c1-5-19-14-22(40)10-11-25(19)37-29(33)24-17-36-39-18-20(23-9-6-12-34-28(23)32)15-26(39)27(24)35-16-21-8-7-13-38(21)30(41)42-31(2,3)4/h6,9-12,14-15,17-18,21,35,40H,5,7-8,13,16H2,1-4H3,(H2,33,37)/t21-/m1/s1
• InChIKey: LUGZOQCTNXWLPN-OAQYLSRUSA-N
• XLogP: 5.65
• TPSA: 130.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 163375429) is tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cccnc3F)cc2c1NC[C@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is LUGZOQCTNXWLPN-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H36FN7O3/c1-5-19-14-22(40)10-11-25(19)37-29(33)24-17-36-39-18-20(23-9-6-12-34-28(23)32)15-26(39)27(24)35-16-21-8-7-13-38(21)30(41)42-31(2,3)4/h6,9-12,14-15,17-18,21,35,40H,5,7-8,13,16H2,1-4H3,(H2,33,37)/t21-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 573.67 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[[3-[N'-(2-ethyl-4-hydroxyphenyl)carbamimidoyl]-6-(2-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163375429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).