lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide

C95H49F4LiN6O5 — CID 158159143

About lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide

lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide (PubChem CID 158159143) has the molecular formula C95H49F4LiN6O5 and a molecular weight of 1437.41 g/mol. Its IUPAC name is lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide.

Molecular Properties

• Compound Name: lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide
• PubChem CID: 158159143
• Molecular Formula: C95H49F4LiN6O5
• Molecular Weight: 1437.41 g/mol
• Exact Mass: 1436.39
• IUPAC Name: lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide
• SMILES: C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.COC(=O)CCc1c(C(C)C)n(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3cc12.[Li+].[OH-]
• InChI: InChI=1S/C51H4.C22H21F2N3O2.C21H19F2N3O2.CH4.Li.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-12(2)22-15(5-7-21(28)29-3)16-10-19-13(11-25-26-19)8-20(16)27(22)14-4-6-17(23)18(24)9-14;1-11(2)21-14(4-6-20(27)28)15-9-18-12(10-24-25-18)7-19(15)26(21)13-3-5-16(22)17(23)8-13;;;/h1H,2H3;4,6,8-12H,5,7H2,1-3H3,(H,25,26);3,5,7-11H,4,6H2,1-2H3,(H,24,25)(H,27,28);1H4;;1H2/q;;;;+1;/p-1
• InChIKey: FWBBBMLUJIZJTN-UHFFFAOYSA-M
• XLogP: 8.12
• TPSA: 160.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1437.41
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide?

The IUPAC name of lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide (CID 158159143) is lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide.

What is the SMILES notation for lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide?

The canonical SMILES for lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)c1c(CCC(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.COC(=O)CCc1c(C(C)C)n(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3cc12.[Li+].[OH-].

What is the InChIKey of lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide?

The InChIKey is FWBBBMLUJIZJTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H4.C22H21F2N3O2.C21H19F2N3O2.CH4.Li.H2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-12(2)22-15(5-7-21(28)29-3)16-10-19-13(11-25-26-19)8-20(16)27(22)14-4-6-17(23)18(24)9-14;1-11(2)21-14(4-6-20(27)28)15-9-18-12(10-24-25-18)7-19(15)26(21)13-3-5-16(22)17(23)8-13;;;/h1H,2H3;4,6,8-12H,5,7H2,1-3H3,(H,25,26);3,5,7-11H,4,6H2,1-2H3,(H,24,25)(H,27,28);1H4;;1H2/q;;;;+1;/p-1.

What are the key properties of lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide?

lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide has a molecular weight of 1437.41 g/mol, XLogP of 8.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;henpentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosayne;methane;methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate;hydroxide is sourced from PubChem (CID 158159143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).