6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate

C144H156BrF5N24O23 — CID 158745284

IUPAC6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)C=C2CCN(C(=O)OC(C)(C)C)CC2)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(C=C3CCN(C(=O)OC(C)(C)C)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(C=C3CCN(c4cccc(OCc5ccc(C#N)cn5)n4)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(C=C3CCNCC3)n(C[C@@H]3CCO3)c2c1F.N#Cc1ccc(COc2cccc(Br)n2)nc1.N#Cc1ccc(COc2cccc(N3CCC(=Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)nc1
InChIInChI=1S/C32H31FN6O4.C30H27FN6O4.C25H34FN3O6.C25H32FN3O5.C20H24FN3O3.C12H8BrN3O/c1-2-41-32(40)25-8-9-26-31(30(25)33)39(19-24-12-15-42-24)28(36-26)16-21-10-13-38(14-11-21)27-4-3-5-29(37-27)43-20-23-7-6-22(17-34)18-35-23;31-28-23(30(38)39)6-7-24-29(28)37(17-22-10-13-40-22)26(34-24)14-19-8-11-36(12-9-19)25-2-1-3-27(35-25)41-18-21-5-4-20(15-32)16-33-21;1-5-33-23(31)18-6-7-19(22(21(18)26)27-15-17-10-13-34-17)28-20(30)14-16-8-11-29(12-9-16)24(32)35-25(2,3)4;1-5-32-23(30)18-6-7-19-22(21(18)26)29(15-17-10-13-33-17)20(27-19)14-16-8-11-28(12-9-16)24(31)34-25(2,3)4;1-2-26-20(25)15-3-4-16-19(18(15)21)24(12-14-7-10-27-14)17(23-16)11-13-5-8-22-9-6-13;13-11-2-1-3-12(16-11)17-8-10-5-4-9(6-14)7-15-10/h3-9,16,18,24H,2,10-15,19-20H2,1H3;1-7,14,16,22H,8-13,17-18H2,(H,38,39);6-7,14,17,27H,5,8-13,15H2,1-4H3,(H,28,30);6-7,14,17H,5,8-13,15H2,1-4H3;3-4,11,14,22H,2,5-10,12H2,1H3;1-5,7H,8H2/t24-;22-;2*17-;14-;/m00000./s1
InChIKeyIMURQRASECUTKA-ALPFWMFASA-N
MW2765.87 g/mol
LogP23.90
Rot. Bonds37

About 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate

6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate (PubChem CID 158745284) has the molecular formula C144H156BrF5N24O23 and a molecular weight of 2765.87 g/mol. Its IUPAC name is 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate
PubChem CID158745284
Molecular FormulaC144H156BrF5N24O23
Molecular Weight2765.87 g/mol
Exact Mass2763.09
IUPAC Name6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)C=C2CCN(C(=O)OC(C)(C)C)CC2)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(C=C3CCN(C(=O)OC(C)(C)C)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(C=C3CCN(c4cccc(OCc5ccc(C#N)cn5)n4)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(C=C3CCNCC3)n(C[C@@H]3CCO3)c2c1F.N#Cc1ccc(COc2cccc(Br)n2)nc1.N#Cc1ccc(COc2cccc(N3CCC(=Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)nc1
InChIInChI=1S/C32H31FN6O4.C30H27FN6O4.C25H34FN3O6.C25H32FN3O5.C20H24FN3O3.C12H8BrN3O/c1-2-41-32(40)25-8-9-26-31(30(25)33)39(19-24-12-15-42-24)28(36-26)16-21-10-13-38(14-11-21)27-4-3-5-29(37-27)43-20-23-7-6-22(17-34)18-35-23;31-28-23(30(38)39)6-7-24-29(28)37(17-22-10-13-40-22)26(34-24)14-19-8-11-36(12-9-19)25-2-1-3-27(35-25)41-18-21-5-4-20(15-32)16-33-21;1-5-33-23(31)18-6-7-19(22(21(18)26)27-15-17-10-13-34-17)28-20(30)14-16-8-11-29(12-9-16)24(32)35-25(2,3)4;1-5-32-23(30)18-6-7-19-22(21(18)26)29(15-17-10-13-33-17)20(27-19)14-16-8-11-28(12-9-16)24(31)34-25(2,3)4;1-2-26-20(25)15-3-4-16-19(18(15)21)24(12-14-7-10-27-14)17(23-16)11-13-5-8-22-9-6-13;13-11-2-1-3-12(16-11)17-8-10-5-4-9(6-14)7-15-10/h3-9,16,18,24H,2,10-15,19-20H2,1H3;1-7,14,16,22H,8-13,17-18H2,(H,38,39);6-7,14,17,27H,5,8-13,15H2,1-4H3,(H,28,30);6-7,14,17H,5,8-13,15H2,1-4H3;3-4,11,14,22H,2,5-10,12H2,1H3;1-5,7H,8H2/t24-;22-;2*17-;14-;/m00000./s1
InChIKeyIMURQRASECUTKA-ALPFWMFASA-N
XLogP23.90
TPSA555.05 Ų
H-Bond Donors4
H-Bond Acceptors43
Rotatable Bonds37
Heavy Atoms197
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002765.87
LogP ≤ 523.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate?
The IUPAC name of 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate (CID 158745284) is 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate?
The canonical SMILES for 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate is CCOC(=O)c1ccc(NC(=O)C=C2CCN(C(=O)OC(C)(C)C)CC2)c(NC[C@@H]2CCO2)c1F.CCOC(=O)c1ccc2nc(C=C3CCN(C(=O)OC(C)(C)C)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(C=C3CCN(c4cccc(OCc5ccc(C#N)cn5)n4)CC3)n(C[C@@H]3CCO3)c2c1F.CCOC(=O)c1ccc2nc(C=C3CCNCC3)n(C[C@@H]3CCO3)c2c1F.N#Cc1ccc(COc2cccc(Br)n2)nc1.N#Cc1ccc(COc2cccc(N3CCC(=Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)CC3)n2)nc1.
What is the InChIKey of 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate?
The InChIKey is IMURQRASECUTKA-ALPFWMFASA-N. The full InChI is InChI=1S/C32H31FN6O4.C30H27FN6O4.C25H34FN3O6.C25H32FN3O5.C20H24FN3O3.C12H8BrN3O/c1-2-41-32(40)25-8-9-26-31(30(25)33)39(19-24-12-15-42-24)28(36-26)16-21-10-13-38(14-11-21)27-4-3-5-29(37-27)43-20-23-7-6-22(17-34)18-35-23;31-28-23(30(38)39)6-7-24-29(28)37(17-22-10-13-40-22)26(34-24)14-19-8-11-36(12-9-19)25-2-1-3-27(35-25)41-18-21-5-4-20(15-32)16-33-21;1-5-33-23(31)18-6-7-19(22(21(18)26)27-15-17-10-13-34-17)28-20(30)14-16-8-11-29(12-9-16)24(32)35-25(2,3)4;1-5-32-23(30)18-6-7-19-22(21(18)26)29(15-17-10-13-33-17)20(27-19)14-16-8-11-28(12-9-16)24(31)34-25(2,3)4;1-2-26-20(25)15-3-4-16-19(18(15)21)24(12-14-7-10-27-14)17(23-16)11-13-5-8-22-9-6-13;13-11-2-1-3-12(16-11)17-8-10-5-4-9(6-14)7-15-10/h3-9,16,18,24H,2,10-15,19-20H2,1H3;1-7,14,16,22H,8-13,17-18H2,(H,38,39);6-7,14,17,27H,5,8-13,15H2,1-4H3,(H,28,30);6-7,14,17H,5,8-13,15H2,1-4H3;3-4,11,14,22H,2,5-10,12H2,1H3;1-5,7H,8H2/t24-;22-;2*17-;14-;/m00000./s1.
What are the key properties of 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate?
6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate has a molecular weight of 2765.87 g/mol, XLogP of 23.90, 37 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-bromo-2-pyridinyl)oxymethyl]pyridine-3-carbonitrile;tert-butyl 4-[2-[4-ethoxycarbonyl-3-fluoro-2-[[(2S)-oxetan-2-yl]methylamino]anilino]-2-oxoethylidene]piperidine-1-carboxylate;2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;ethyl 2-[[1-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;ethyl 4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]-2-(piperidin-4-ylidenemethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 158745284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).