tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide

C73H85ClF3I3N7O9+ — CID 161122641

About tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide

tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide (PubChem CID 161122641) has the molecular formula C73H85ClF3I3N7O9+ and a molecular weight of 1677.68 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide
• PubChem CID: 161122641
• Molecular Formula: C73H85ClF3I3N7O9+
• Molecular Weight: 1677.68 g/mol
• Exact Mass: 1676.32
• IUPAC Name: tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide
• SMILES: C.C.CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C4(C)CC4)c3o2)C(C)(C)C1.CC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CC[NH2+]CC4(C)C)oc23)CC1.CC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)O)oc23)CC1.Cl.I.II
• InChI: InChI=1S/C29H34FN3O4.C24H26FN3O2.C18H14FNO3.2CH4.ClH.I2.HI/c1-27(2,3)37-26(35)32-13-14-33(28(4,5)17-32)25(34)23-16-22-24(36-23)20(29(6)11-12-29)15-21(31-22)18-7-9-19(30)10-8-18;1-23(2)14-26-10-11-28(23)22(29)20-13-19-21(30-20)17(24(3)8-9-24)12-18(27-19)15-4-6-16(25)7-5-15;1-18(6-7-18)12-8-13(10-2-4-11(19)5-3-10)20-14-9-15(17(21)22)23-16(12)14;;;;1-2;/h7-10,15-16H,11-14,17H2,1-6H3;4-7,12-13,26H,8-11,14H2,1-3H3;2-5,8-9H,6-7H2,1H3,(H,21,22);2*1H4;1H;;1H/p+1
• InChIKey: RDGQQLYWABLPOX-UHFFFAOYSA-O
• XLogP: 18.11
• TPSA: 202.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1677.68
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide?

The IUPAC name of tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide (CID 161122641) is tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide.

What is the SMILES notation for tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide?

The canonical SMILES for tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide is C.C.CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C4(C)CC4)c3o2)C(C)(C)C1.CC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CC[NH2+]CC4(C)C)oc23)CC1.CC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)O)oc23)CC1.Cl.I.II.

What is the InChIKey of tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide?

The InChIKey is RDGQQLYWABLPOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34FN3O4.C24H26FN3O2.C18H14FNO3.2CH4.ClH.I2.HI/c1-27(2,3)37-26(35)32-13-14-33(28(4,5)17-32)25(34)23-16-22-24(36-23)20(29(6)11-12-29)15-21(31-22)18-7-9-19(30)10-8-18;1-23(2)14-26-10-11-28(23)22(29)20-13-19-21(30-20)17(24(3)8-9-24)12-18(27-19)15-4-6-16(25)7-5-15;1-18(6-7-18)12-8-13(10-2-4-11(19)5-3-10)20-14-9-15(17(21)22)23-16(12)14;;;;1-2;/h7-10,15-16H,11-14,17H2,1-6H3;4-7,12-13,26H,8-11,14H2,1-3H3;2-5,8-9H,6-7H2,1H3,(H,21,22);2*1H4;1H;;1H/p+1.

What are the key properties of tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide?

tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide has a molecular weight of 1677.68 g/mol, XLogP of 18.11, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate;(2,2-dimethylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridin-2-yl]methanone;5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carboxylic acid;methane;molecular iodine;hydrochloride;hydroiodide is sourced from PubChem (CID 161122641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).