1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate

C57H68F6N18O5S — CID 161495319

About 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate

1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate (PubChem CID 161495319) has the molecular formula C57H68F6N18O5S and a molecular weight of 1231.35 g/mol. Its IUPAC name is 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate
• PubChem CID: 161495319
• Molecular Formula: C57H68F6N18O5S
• Molecular Weight: 1231.35 g/mol
• Exact Mass: 1230.52
• IUPAC Name: 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate
• SMILES: CCN1CC[C@@H](CC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.O=S(=O)(OCC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C28H35N9O.C26H31N9O.C3H2F6O3S/c1-6-36-12-10-19(14-26(38)25-18-37(34-33-25)28(2,3)4)23-8-7-20(13-21(23)16-36)24-9-11-29-27(32-24)31-22-15-30-35(5)17-22;1-26(2,3)35-16-23(32-33-35)24(36)12-17-7-9-27-13-19-11-18(5-6-21(17)19)22-8-10-28-25(31-22)30-20-14-29-34(4)15-20;4-2(5,6)1-12-13(10,11)3(7,8)9/h7-9,11,13,15,17-19H,6,10,12,14,16H2,1-5H3,(H,29,31,32);5-6,8,10-11,14-17,27H,7,9,12-13H2,1-4H3,(H,28,30,31);1H2/t19-;17-;/m00./s1
• InChIKey: WGCSGDBNQKUTEK-CJCXVOEWSA-N
• XLogP: 9.78
• TPSA: 265.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.35
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate?

The IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate (CID 161495319) is 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate.

What is the SMILES notation for 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate?

The canonical SMILES for 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate is CCN1CC[C@@H](CC(=O)c2cn(C(C)(C)C)nn2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CNCC[C@H]4CC(=O)c3cn(C(C)(C)C)nn3)n2)cn1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.

What is the InChIKey of 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate?

The InChIKey is WGCSGDBNQKUTEK-CJCXVOEWSA-N. The full InChI is InChI=1S/C28H35N9O.C26H31N9O.C3H2F6O3S/c1-6-36-12-10-19(14-26(38)25-18-37(34-33-25)28(2,3)4)23-8-7-20(13-21(23)16-36)24-9-11-29-27(32-24)31-22-15-30-35(5)17-22;1-26(2,3)35-16-23(32-33-35)24(36)12-17-7-9-27-13-19-11-18(5-6-21(17)19)22-8-10-28-25(31-22)30-20-14-29-34(4)15-20;4-2(5,6)1-12-13(10,11)3(7,8)9/h7-9,11,13,15,17-19H,6,10,12,14,16H2,1-5H3,(H,29,31,32);5-6,8,10-11,14-17,27H,7,9,12-13H2,1-4H3,(H,28,30,31);1H2/t19-;17-;/m00./s1.

What are the key properties of 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate?

1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate has a molecular weight of 1231.35 g/mol, XLogP of 9.78, 15 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-tert-butyltriazol-4-yl)-2-[(5S)-2-ethyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone;1-(1-tert-butyltriazol-4-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanone;2,2,2-trifluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 161495319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).