(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

C73H89F20N13 — CID 158201496

About (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 158201496) has the molecular formula C73H89F20N13 and a molecular weight of 1528.57 g/mol. Its IUPAC name is (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

• Compound Name: (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
• PubChem CID: 158201496
• Molecular Formula: C73H89F20N13
• Molecular Weight: 1528.57 g/mol
• Exact Mass: 1527.70
• IUPAC Name: (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
• SMILES: CC(C)(C)n1nc(C#N)c2c1C(F)(F)[C@@H]1C[C@H]21.CC(C)(C)n1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.CC(C)(C)n1nc(C(F)(F)F)c2c1CCCC2.CC(C)(C)n1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.CC(C)(C)n1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.Cc1cc2cnn(C(C)(C)C)c2cc1C
• InChI: InChI=1S/C13H18N2.C12H14F6N2.C12H13F5N2.C12H14F4N2.C12H17F3N2.C12H13F2N3/c1-9-6-11-8-14-15(13(3,4)5)12(11)7-10(9)2;1-10(2,3)20-8-6(7(19-20)9(13)14)11(15,16)4-5-12(8,17)18;1-10(2,3)19-9-7(8(18-19)12(15,16)17)5-4-6(5)11(9,13)14;1-11(2,3)18-9-7(8(17-18)10(13)14)5-4-6(5)12(9,15)16;1-11(2,3)17-9-7-5-4-6-8(9)10(16-17)12(13,14)15;1-11(2,3)17-10-9(8(5-15)16-17)6-4-7(6)12(10,13)14/h6-8H,1-5H3;9H,4-5H2,1-3H3;5-6H,4H2,1-3H3;5-6,10H,4H2,1-3H3;4-7H2,1-3H3;6-7H,4H2,1-3H3/t;;2*5-,6+;;6-,7+/m..00.0/s1
• InChIKey: GAZLHEMJSZZSRO-RMYLVLEUSA-N
• XLogP: 21.87
• TPSA: 130.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.57
LogP ≤ 5	21.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?

The IUPAC name of (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (CID 158201496) is (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.

What is the SMILES notation for (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?

The canonical SMILES for (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is CC(C)(C)n1nc(C#N)c2c1C(F)(F)[C@@H]1C[C@H]21.CC(C)(C)n1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.CC(C)(C)n1nc(C(F)(F)F)c2c1CCCC2.CC(C)(C)n1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.CC(C)(C)n1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.Cc1cc2cnn(C(C)(C)C)c2cc1C.

What is the InChIKey of (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?

The InChIKey is GAZLHEMJSZZSRO-RMYLVLEUSA-N. The full InChI is InChI=1S/C13H18N2.C12H14F6N2.C12H13F5N2.C12H14F4N2.C12H17F3N2.C12H13F2N3/c1-9-6-11-8-14-15(13(3,4)5)12(11)7-10(9)2;1-10(2,3)20-8-6(7(19-20)9(13)14)11(15,16)4-5-12(8,17)18;1-10(2,3)19-9-7(8(18-19)12(15,16)17)5-4-6(5)11(9,13)14;1-11(2,3)18-9-7(8(17-18)10(13)14)5-4-6(5)12(9,15)16;1-11(2,3)17-9-7-5-4-6-8(9)10(16-17)12(13,14)15;1-11(2,3)17-10-9(8(5-15)16-17)6-4-7(6)12(10,13)14/h6-8H,1-5H3;9H,4-5H2,1-3H3;5-6H,4H2,1-3H3;5-6,10H,4H2,1-3H3;4-7H2,1-3H3;6-7H,4H2,1-3H3/t;;2*5-,6+;;6-,7+/m..00.0/s1.

What are the key properties of (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?

(2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 1528.57 g/mol, XLogP of 21.87, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S,4R)-7-tert-butyl-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazole;(2S,4R)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-5,6-dimethylindazole;1-tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 158201496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).