(4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate

C119H117BrF4N12O13 — CID 157324964

About (4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate

(4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate (PubChem CID 157324964) has the molecular formula C119H117BrF4N12O13 and a molecular weight of 2079.21 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: (4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate
• PubChem CID: 157324964
• Molecular Formula: C119H117BrF4N12O13
• Molecular Weight: 2079.21 g/mol
• Exact Mass: 2076.80
• IUPAC Name: (4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate
• SMILES: C#CC1CC1.COC(=O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C#CC6CC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CC=C(c4ccccn4)CC3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C#CC6CC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.OCc1ccc(Br)cc1F.OCc1ccc(C#CC2CC2)cc1F
• InChI: InChI=1S/C36H35FN4O4.C35H33FN4O4.C24H26N4O3.C12H11FO.C7H6BrFO.C5H6/c1-43-36(42)27-11-12-32-33(20-27)41(21-29-15-18-44-29)34(38-32)22-40-16-13-26(14-17-40)31-3-2-4-35(39-31)45-23-28-10-9-25(19-30(28)37)8-7-24-5-6-24;36-29-18-24(7-6-23-4-5-23)8-9-27(29)22-44-34-3-1-2-30(38-34)25-12-15-39(16-13-25)21-33-37-31-11-10-26(35(41)42)19-32(31)40(33)20-28-14-17-43-28;1-30-24(29)18-5-6-21-22(14-18)28(15-19-9-13-31-19)23(26-21)16-27-11-7-17(8-12-27)20-4-2-3-10-25-20;13-12-7-10(4-3-9-1-2-9)5-6-11(12)8-14;8-6-2-1-5(4-10)7(9)3-6;1-2-5-3-4-5/h2-4,9-13,19-20,24,29H,5-6,14-18,21-23H2,1H3;1-3,8-12,18-19,23,28H,4-5,13-17,20-22H2,(H,41,42);2-7,10,14,19H,8-9,11-13,15-16H2,1H3;5-7,9,14H,1-2,8H2;1-3,10H,4H2;1,5H,3-4H2/t29-;28-;19-;;;/m000.../s1
• InChIKey: BEPMRKITGNYOJF-BMBDITOKSA-N
• XLogP: 19.95
• TPSA: 278.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2079.21
LogP ≤ 5	19.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate?

The IUPAC name of (4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate (CID 157324964) is (4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for (4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate?

The canonical SMILES for (4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate is C#CC1CC1.COC(=O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C#CC6CC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CC=C(c4ccccn4)CC3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C#CC6CC6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.OCc1ccc(Br)cc1F.OCc1ccc(C#CC2CC2)cc1F.

What is the InChIKey of (4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate?

The InChIKey is BEPMRKITGNYOJF-BMBDITOKSA-N. The full InChI is InChI=1S/C36H35FN4O4.C35H33FN4O4.C24H26N4O3.C12H11FO.C7H6BrFO.C5H6/c1-43-36(42)27-11-12-32-33(20-27)41(21-29-15-18-44-29)34(38-32)22-40-16-13-26(14-17-40)31-3-2-4-35(39-31)45-23-28-10-9-25(19-30(28)37)8-7-24-5-6-24;36-29-18-24(7-6-23-4-5-23)8-9-27(29)22-44-34-3-1-2-30(38-34)25-12-15-39(16-13-25)21-33-37-31-11-10-26(35(41)42)19-32(31)40(33)20-28-14-17-43-28;1-30-24(29)18-5-6-21-22(14-18)28(15-19-9-13-31-19)23(26-21)16-27-11-7-17(8-12-27)20-4-2-3-10-25-20;13-12-7-10(4-3-9-1-2-9)5-6-11(12)8-14;8-6-2-1-5(4-10)7(9)3-6;1-2-5-3-4-5/h2-4,9-13,19-20,24,29H,5-6,14-18,21-23H2,1H3;1-3,8-12,18-19,23,28H,4-5,13-17,20-22H2,(H,41,42);2-7,10,14,19H,8-9,11-13,15-16H2,1H3;5-7,9,14H,1-2,8H2;1-3,10H,4H2;1,5H,3-4H2/t29-;28-;19-;;;/m000.../s1.

What are the key properties of (4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate?

(4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate has a molecular weight of 2079.21 g/mol, XLogP of 19.95, 26 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromo-2-fluorophenyl)methanol;[4-(2-cyclopropylethynyl)-2-fluorophenyl]methanol;2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethynylcyclopropane;methyl 2-[[4-[6-[[4-(2-cyclopropylethynyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 157324964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).