3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile

C95H86BBr2F11N12O11S2 — CID 165108198

About 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile

3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile (PubChem CID 165108198) has the molecular formula C95H86BBr2F11N12O11S2 and a molecular weight of 2015.54 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile.

Molecular Properties

• Compound Name: 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile
• PubChem CID: 165108198
• Molecular Formula: C95H86BBr2F11N12O11S2
• Molecular Weight: 2015.54 g/mol
• Exact Mass: 2012.43
• IUPAC Name: 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile
• SMILES: C=Cc1ncc(Br)cc1C(=O)OC.CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.N#Cc1cc(F)cc(F)c1F.N#Cc1cc(F)cc(F)c1OC1CC1.NCc1cc(F)cc(F)c1OC1CC1.Nc1nc2ccc(-c3cnc4c(c3)C(=O)N(Cc3cc(F)cc(F)c3OC3CC3)CC4)cc2s1.O=C1c2cc(Br)cnc2CCN1Cc1cc(F)cc(F)c1OC1CC1.OC1CC1
• InChI: InChI=1S/C25H20F2N4O2S.C18H15BrF2N2O2.C13H17BN2O2S.C10H11F2NO.C10H7F2NO.C9H8BrNO2.C7H2F3N.C3H6O/c26-16-7-15(23(19(27)10-16)33-17-2-3-17)12-31-6-5-20-18(24(31)32)8-14(11-29-20)13-1-4-21-22(9-13)34-25(28)30-21;19-11-6-14-16(22-8-11)3-4-23(18(14)24)9-10-5-12(20)7-15(21)17(10)25-13-1-2-13;1-12(2)13(3,4)18-14(17-12)8-5-6-9-10(7-8)19-11(15)16-9;2*11-7-3-6(5-13)10(9(12)4-7)14-8-1-2-8;1-3-8-7(9(12)13-2)4-6(10)5-11-8;8-5-1-4(3-11)7(10)6(9)2-5;4-3-1-2-3/h1,4,7-11,17H,2-3,5-6,12H2,(H2,28,30);5-8,13H,1-4,9H2;5-7H,1-4H3,(H2,15,16);3-4,8H,1-2,5,13H2;3-4,8H,1-2H2;3-5H,1H2,2H3;1-2H;3-4H,1-2H2
• InChIKey: ZMSZLYDDSGBIKR-UHFFFAOYSA-N
• XLogP: 19.73
• TPSA: 332.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.54
LogP ≤ 5	19.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile?

The IUPAC name of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile (CID 165108198) is 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile.

What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile?

The canonical SMILES for 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile is C=Cc1ncc(Br)cc1C(=O)OC.CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C.N#Cc1cc(F)cc(F)c1F.N#Cc1cc(F)cc(F)c1OC1CC1.NCc1cc(F)cc(F)c1OC1CC1.Nc1nc2ccc(-c3cnc4c(c3)C(=O)N(Cc3cc(F)cc(F)c3OC3CC3)CC4)cc2s1.O=C1c2cc(Br)cnc2CCN1Cc1cc(F)cc(F)c1OC1CC1.OC1CC1.

What is the InChIKey of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile?

The InChIKey is ZMSZLYDDSGBIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O2S.C18H15BrF2N2O2.C13H17BN2O2S.C10H11F2NO.C10H7F2NO.C9H8BrNO2.C7H2F3N.C3H6O/c26-16-7-15(23(19(27)10-16)33-17-2-3-17)12-31-6-5-20-18(24(31)32)8-14(11-29-20)13-1-4-21-22(9-13)34-25(28)30-21;19-11-6-14-16(22-8-11)3-4-23(18(14)24)9-10-5-12(20)7-15(21)17(10)25-13-1-2-13;1-12(2)13(3,4)18-14(17-12)8-5-6-9-10(7-8)19-11(15)16-9;2*11-7-3-6(5-13)10(9(12)4-7)14-8-1-2-8;1-3-8-7(9(12)13-2)4-6(10)5-11-8;8-5-1-4(3-11)7(10)6(9)2-5;4-3-1-2-3/h1,4,7-11,17H,2-3,5-6,12H2,(H2,28,30);5-8,13H,1-4,9H2;5-7H,1-4H3,(H2,15,16);3-4,8H,1-2,5,13H2;3-4,8H,1-2H2;3-5H,1H2,2H3;1-2H;3-4H,1-2H2.

What are the key properties of 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile?

3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile has a molecular weight of 2015.54 g/mol, XLogP of 19.73, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-1,3-benzothiazol-6-yl)-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;3-bromo-6-[(2-cyclopropyloxy-3,5-difluorophenyl)methyl]-7,8-dihydro-1,6-naphthyridin-5-one;cyclopropanol;2-cyclopropyloxy-3,5-difluorobenzonitrile;(2-cyclopropyloxy-3,5-difluorophenyl)methanamine;methyl 5-bromo-2-ethenylpyridine-3-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-amine;2,3,5-trifluorobenzonitrile is sourced from PubChem (CID 165108198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).