(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole

C68H86F17N13 — CID 157488272

About (2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole

(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole (PubChem CID 157488272) has the molecular formula C68H86F17N13 and a molecular weight of 1409.50 g/mol. Its IUPAC name is (2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole.

Molecular Properties

• Compound Name: (2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole
• PubChem CID: 157488272
• Molecular Formula: C68H86F17N13
• Molecular Weight: 1409.50 g/mol
• Exact Mass: 1408.69
• IUPAC Name: (2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole
• SMILES: CC(C)(C)n1nc(C#N)c2c1C(F)(F)C1C[C@H]21.CC(C)(C)n1nc(C(F)(F)F)c2c1C(F)(F)C1C[C@H]21.CC(C)(C)n1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21.CC(C)(C)n1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.Cc1cc2cnn(C(C)C)c2cc1C.Cc1ccn(C(C)(C)C)n1.[H][2H]
• InChI: InChI=1S/C12H14F6N2.C12H13F5N2.C12H14F4N2.C12H13F2N3.C12H16N2.C8H14N2.H2/c1-10(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)17-10-9(8(5-15)16-17)6-4-7(6)12(10,13)14;1-8(2)14-12-6-10(4)9(3)5-11(12)7-13-14;1-7-5-6-10(9-7)8(2,3)4;/h9H,4-5H2,1-3H3;5-6H,4H2,1-3H3;5-6,10H,4H2,1-3H3;6-7H,4H2,1-3H3;5-8H,1-4H3;5-6H,1-4H3;1H/t;2*5-,6?;6-,7?;;;/m.000.../s1/i;;;;;;1+1
• InChIKey: BWYVSRCZLXYYOT-DUNUJMBUSA-N
• XLogP: 20.35
• TPSA: 130.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.50
LogP ≤ 5	20.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole?

The IUPAC name of (2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole (CID 157488272) is (2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole.

What is the SMILES notation for (2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole?

The canonical SMILES for (2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole is CC(C)(C)n1nc(C#N)c2c1C(F)(F)C1C[C@H]21.CC(C)(C)n1nc(C(F)(F)F)c2c1C(F)(F)C1C[C@H]21.CC(C)(C)n1nc(C(F)F)c2c1C(F)(F)C1C[C@H]21.CC(C)(C)n1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.Cc1cc2cnn(C(C)C)c2cc1C.Cc1ccn(C(C)(C)C)n1.[H][2H].

What is the InChIKey of (2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole?

The InChIKey is BWYVSRCZLXYYOT-DUNUJMBUSA-N. The full InChI is InChI=1S/C12H14F6N2.C12H13F5N2.C12H14F4N2.C12H13F2N3.C12H16N2.C8H14N2.H2/c1-10(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)17-10-9(8(5-15)16-17)6-4-7(6)12(10,13)14;1-8(2)14-12-6-10(4)9(3)5-11(12)7-13-14;1-7-5-6-10(9-7)8(2,3)4;/h9H,4-5H2,1-3H3;5-6H,4H2,1-3H3;5-6,10H,4H2,1-3H3;6-7H,4H2,1-3H3;5-8H,1-4H3;5-6H,1-4H3;1H/t;2*5-,6?;6-,7?;;;/m.000.../s1/i;;;;;;1+1.

What are the key properties of (2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole?

(2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole has a molecular weight of 1409.50 g/mol, XLogP of 20.35, 3 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-tert-butyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonitrile;(2S)-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)-7-tert-butyl-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene;1-tert-butyl-3-methylpyrazole;deuterium monohydride;5,6-dimethyl-1-propan-2-ylindazole is sourced from PubChem (CID 157488272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).