lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide

C109H99BrF10LiN15O14 — CID 161054179

About lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide

lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide (PubChem CID 161054179) has the molecular formula C109H99BrF10LiN15O14 and a molecular weight of 2119.91 g/mol. Its IUPAC name is lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide.

Molecular Properties

• Compound Name: lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide
• PubChem CID: 161054179
• Molecular Formula: C109H99BrF10LiN15O14
• Molecular Weight: 2119.91 g/mol
• Exact Mass: 2117.67
• IUPAC Name: lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide
• SMILES: C=CC(=O)OCC.CCOC(=O)/C=C/c1ccc2cc(N)ncc2c1.CCOC(=O)/C=C/c1ccc2cc(N)ncc2c1.NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C(F)(F)F)c2o1.Nc1cc2ccc(/C=C/C(=O)CCc3cc4cc(-c5ccc(C(=O)N6CCC(F)(F)CC6)cn5)cc(C(F)(F)F)c4o3)cc2cn1.Nc1cc2ccc(/C=C/C(=O)O)cc2cn1.Nc1cc2ccc(Br)cc2cn1.[Li+].[OH-]
• InChI: InChI=1S/C34H27F5N4O3.C21H18F5N3O2.2C14H14N2O2.C12H10N2O2.C9H7BrN2.C5H8O2.Li.H2O/c35-33(36)9-11-43(12-10-33)32(45)22-4-8-29(41-18-22)23-14-24-15-27(46-31(24)28(16-23)34(37,38)39)7-6-26(44)5-2-20-1-3-21-17-30(40)42-19-25(21)13-20;22-20(23)3-5-29(6-4-20)19(30)12-1-2-17(28-11-12)13-7-14-8-15(10-27)31-18(14)16(9-13)21(24,25)26;2*1-2-18-14(17)6-4-10-3-5-11-8-13(15)16-9-12(11)7-10;13-11-6-9-3-1-8(2-4-12(15)16)5-10(9)7-14-11;10-8-2-1-6-4-9(11)12-5-7(6)3-8;1-3-5(6)7-4-2;;/h1-5,8,13-19H,6-7,9-12H2,(H2,40,42);1-2,7-9,11H,3-6,10,27H2;2*3-9H,2H2,1H3,(H2,15,16);1-7H,(H2,13,14)(H,15,16);1-5H,(H2,11,12);3H,1,4H2,2H3;;1H2/q;;;;;;;+1;/p-1/b5-2+;;2*6-4+;4-2+
• InChIKey: UCNHSIBRTOVWRU-RGAFEHSRSA-M
• XLogP: 19.42
• TPSA: 476.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2119.91
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide?

The IUPAC name of lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide (CID 161054179) is lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide.

What is the SMILES notation for lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide?

The canonical SMILES for lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide is C=CC(=O)OCC.CCOC(=O)/C=C/c1ccc2cc(N)ncc2c1.CCOC(=O)/C=C/c1ccc2cc(N)ncc2c1.NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C(F)(F)F)c2o1.Nc1cc2ccc(/C=C/C(=O)CCc3cc4cc(-c5ccc(C(=O)N6CCC(F)(F)CC6)cn5)cc(C(F)(F)F)c4o3)cc2cn1.Nc1cc2ccc(/C=C/C(=O)O)cc2cn1.Nc1cc2ccc(Br)cc2cn1.[Li+].[OH-].

What is the InChIKey of lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide?

The InChIKey is UCNHSIBRTOVWRU-RGAFEHSRSA-M. The full InChI is InChI=1S/C34H27F5N4O3.C21H18F5N3O2.2C14H14N2O2.C12H10N2O2.C9H7BrN2.C5H8O2.Li.H2O/c35-33(36)9-11-43(12-10-33)32(45)22-4-8-29(41-18-22)23-14-24-15-27(46-31(24)28(16-23)34(37,38)39)7-6-26(44)5-2-20-1-3-21-17-30(40)42-19-25(21)13-20;22-20(23)3-5-29(6-4-20)19(30)12-1-2-17(28-11-12)13-7-14-8-15(10-27)31-18(14)16(9-13)21(24,25)26;2*1-2-18-14(17)6-4-10-3-5-11-8-13(15)16-9-12(11)7-10;13-11-6-9-3-1-8(2-4-12(15)16)5-10(9)7-14-11;10-8-2-1-6-4-9(11)12-5-7(6)3-8;1-3-5(6)7-4-2;;/h1-5,8,13-19H,6-7,9-12H2,(H2,40,42);1-2,7-9,11H,3-6,10,27H2;2*3-9H,2H2,1H3,(H2,15,16);1-7H,(H2,13,14)(H,15,16);1-5H,(H2,11,12);3H,1,4H2,2H3;;1H2/q;;;;;;;+1;/p-1/b5-2+;;2*6-4+;4-2+;;;;.

What are the key properties of lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide?

lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide has a molecular weight of 2119.91 g/mol, XLogP of 19.42, 20 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(E)-1-(3-aminoisoquinolin-7-yl)-5-[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoic acid;[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;7-bromoisoquinolin-3-amine;bis(ethyl (E)-3-(3-aminoisoquinolin-7-yl)prop-2-enoate);ethyl prop-2-enoate;hydroxide is sourced from PubChem (CID 161054179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).