2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate — IUPAC name, SMILES, InChIKey & properties

Name: 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 164991469) has the molecular formula C90H102BF5N20O10 and a molecular weight of 1729.74 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Name	2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID	164991469
Molecular Formula	C90H102BF5N20O10
Molecular Weight	1729.74 g/mol
Exact Mass	1728.81
IUPAC Name	2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILES	COC(=O)c1cc(-c2cn(C(C)C)cn2)c(C)cc1F.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cn(C(C)C)cn1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cn(C(C)C)cn1.Cc1cc(F)c(C(=O)O)cc1-c1cn(C(C)C)cn1
InChI	InChI=1S/2C23H25FN8O.C15H20BFO4.C15H17FN2O2.C14H15FN2O2/c21-13(2)31-11-20(25-12-31)16-10-17(18(24)9-15(16)5)23(33)27-21-8-6-7-19(26-21)22-28-29-30-32(22)14(3)4;1-9-7-12(17)10(13(18)19-6)8-11(9)16-20-14(2,3)15(4,5)21-16;1-9(2)18-7-14(17-8-18)11-6-12(15(19)20-4)13(16)5-10(11)3;1-8(2)17-6-13(16-7-17)10-5-11(14(18)19)12(15)4-9(10)3/h26-14H,1-5H3,(H,26,27,33);7-8H,1-6H3;5-9H,1-4H3;4-8H,1-3H3,(H,18,19)
InChIKey	GXMUFSZFYMTKID-UHFFFAOYSA-N
XLogP	17.78
TPSA	350.82 Å²
H-Bond Donors	3
H-Bond Acceptors	27
Rotatable Bonds	20
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1729.74
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The IUPAC name of 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 164991469) is 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

What is the SMILES notation for 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The canonical SMILES for 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is COC(=O)c1cc(-c2cn(C(C)C)cn2)c(C)cc1F.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1F.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cn(C(C)C)cn1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cn(C(C)C)cn1.Cc1cc(F)c(C(=O)O)cc1-c1cn(C(C)C)cn1.

What is the InChIKey of 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is GXMUFSZFYMTKID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25FN8O.C15H20BFO4.C15H17FN2O2.C14H15FN2O2/c2*1-13(2)31-11-20(25-12-31)16-10-17(18(24)9-15(16)5)23(33)27-21-8-6-7-19(26-21)22-28-29-30-32(22)14(3)4;1-9-7-12(17)10(13(18)19-6)8-11(9)16-20-14(2,3)15(4,5)21-16;1-9(2)18-7-14(17-8-18)11-6-12(15(19)20-4)13(16)5-10(11)3;1-8(2)17-6-13(16-7-17)10-5-11(14(18)19)12(15)4-9(10)3/h2*6-14H,1-5H3,(H,26,27,33);7-8H,1-6H3;5-9H,1-4H3;4-8H,1-3H3,(H,18,19).

What are the key properties of 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

Where does this data come from?

All data for 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoic acid;bis(2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylimidazol-4-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 164991469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).