[6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane

C113H126F8IN21O11 — CID 159487244

About [6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane

[6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane (PubChem CID 159487244) has the molecular formula C113H126F8IN21O11 and a molecular weight of 2233.27 g/mol. Its IUPAC name is [6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane.

Molecular Properties

• Compound Name: [6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane
• PubChem CID: 159487244
• Molecular Formula: C113H126F8IN21O11
• Molecular Weight: 2233.27 g/mol
• Exact Mass: 2231.89
• IUPAC Name: [6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane
• SMILES: CI.Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2[nH]c(CCC(=O)OC(C)(C)C)nc12.Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2c1nc(CCC(=O)/C=C/c1ccc(N)nc1)n2C.Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2c1nc(CCC(=O)OC(C)(C)C)n2C.Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2c1nc(CN)n2C.Nc1ccc(/C=C/C(=O)O)cn1
• InChI: InChI=1S/C30H30F2N6O2.C27H32F2N4O3.C26H30F2N4O3.C21H23F2N5O.C8H8N2O2.CH3I/c1-19-15-22(24-8-5-21(18-34-24)29(40)38-13-11-30(31,32)12-14-38)16-25-28(19)36-27(37(25)2)10-7-23(39)6-3-20-4-9-26(33)35-17-20;1-17-14-19(15-21-24(17)31-22(32(21)5)8-9-23(34)36-26(2,3)4)20-7-6-18(16-30-20)25(35)33-12-10-27(28,29)11-13-33;1-16-13-18(14-20-23(16)31-21(30-20)7-8-22(33)35-25(2,3)4)19-6-5-17(15-29-19)24(34)32-11-9-26(27,28)10-12-32;1-13-9-15(10-17-19(13)26-18(11-24)27(17)2)16-4-3-14(12-25-16)20(29)28-7-5-21(22,23)6-8-28;9-7-3-1-6(5-10-7)2-4-8(11)12;1-2/h3-6,8-9,15-18H,7,10-14H2,1-2H3,(H2,33,35);6-7,14-16H,8-13H2,1-5H3;5-6,13-15H,7-12H2,1-4H3,(H,30,31);3-4,9-10,12H,5-8,11,24H2,1-2H3;1-5H,(H2,9,10)(H,11,12);1H3/b6-3+;;;;4-2+
• InChIKey: LXSSAGLELAUXIY-RLVLHCEASA-N
• XLogP: 20.26
• TPSA: 425.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2233.27
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane?

The IUPAC name of [6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane (CID 159487244) is [6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane.

What is the SMILES notation for [6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane?

The canonical SMILES for [6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane is CI.Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2[nH]c(CCC(=O)OC(C)(C)C)nc12.Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2c1nc(CCC(=O)/C=C/c1ccc(N)nc1)n2C.Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2c1nc(CCC(=O)OC(C)(C)C)n2C.Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2c1nc(CN)n2C.Nc1ccc(/C=C/C(=O)O)cn1.

What is the InChIKey of [6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane?

The InChIKey is LXSSAGLELAUXIY-RLVLHCEASA-N. The full InChI is InChI=1S/C30H30F2N6O2.C27H32F2N4O3.C26H30F2N4O3.C21H23F2N5O.C8H8N2O2.CH3I/c1-19-15-22(24-8-5-21(18-34-24)29(40)38-13-11-30(31,32)12-14-38)16-25-28(19)36-27(37(25)2)10-7-23(39)6-3-20-4-9-26(33)35-17-20;1-17-14-19(15-21-24(17)31-22(32(21)5)8-9-23(34)36-26(2,3)4)20-7-6-18(16-30-20)25(35)33-12-10-27(28,29)11-13-33;1-16-13-18(14-20-23(16)31-21(30-20)7-8-22(33)35-25(2,3)4)19-6-5-17(15-29-19)24(34)32-11-9-26(27,28)10-12-32;1-13-9-15(10-17-19(13)26-18(11-24)27(17)2)16-4-3-14(12-25-16)20(29)28-7-5-21(22,23)6-8-28;9-7-3-1-6(5-10-7)2-4-8(11)12;1-2/h3-6,8-9,15-18H,7,10-14H2,1-2H3,(H2,33,35);6-7,14-16H,8-13H2,1-5H3;5-6,13-15H,7-12H2,1-4H3,(H,30,31);3-4,9-10,12H,5-8,11,24H2,1-2H3;1-5H,(H2,9,10)(H,11,12);1H3/b6-3+;;;;4-2+;.

What are the key properties of [6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane?

[6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane has a molecular weight of 2233.27 g/mol, XLogP of 20.26, 22 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(aminomethyl)-3,7-dimethylbenzimidazol-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-1-(6-amino-3-pyridinyl)-5-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1,4-dimethylbenzimidazol-2-yl]propanoate;tert-butyl 3-[6-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-4-methyl-1H-benzimidazol-2-yl]propanoate;iodomethane is sourced from PubChem (CID 159487244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).