5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

C28H32F3N9O2 — CID 135355868

IUPAC5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1nn(C)cc1Nc1nccc(-c2ccc3c(c2)CN(CC(F)(F)F)CC[C@H]3NC(=O)c2nnc(C(C)(C)C)o2)n1
InChIInChI=1S/C28H32F3N9O2/c1-16-22(14-39(5)38-16)35-26-32-10-8-20(34-26)17-6-7-19-18(12-17)13-40(15-28(29,30)31)11-9-21(19)33-23(41)24-36-37-25(42-24)27(2,3)4/h6-8,10,12,14,21H,9,11,13,15H2,1-5H3,(H,33,41)(H,32,34,35)/t21-/m1/s1
InChIKeyUZOBZINOXLOQBA-OAQYLSRUSA-N
MW583.62 g/mol
LogP4.85
Rot. Bonds6

About 5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135355868) has the molecular formula C28H32F3N9O2 and a molecular weight of 583.62 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID135355868
Molecular FormulaC28H32F3N9O2
Molecular Weight583.62 g/mol
Exact Mass583.26
IUPAC Name5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1nn(C)cc1Nc1nccc(-c2ccc3c(c2)CN(CC(F)(F)F)CC[C@H]3NC(=O)c2nnc(C(C)(C)C)o2)n1
InChIInChI=1S/C28H32F3N9O2/c1-16-22(14-39(5)38-16)35-26-32-10-8-20(34-26)17-6-7-19-18(12-17)13-40(15-28(29,30)31)11-9-21(19)33-23(41)24-36-37-25(42-24)27(2,3)4/h6-8,10,12,14,21H,9,11,13,15H2,1-5H3,(H,33,41)(H,32,34,35)/t21-/m1/s1
InChIKeyUZOBZINOXLOQBA-OAQYLSRUSA-N
XLogP4.85
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.62
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135355868) is 5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is Cc1nn(C)cc1Nc1nccc(-c2ccc3c(c2)CN(CC(F)(F)F)CC[C@H]3NC(=O)c2nnc(C(C)(C)C)o2)n1.
What is the InChIKey of 5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is UZOBZINOXLOQBA-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32F3N9O2/c1-16-22(14-39(5)38-16)35-26-32-10-8-20(34-26)17-6-7-19-18(12-17)13-40(15-28(29,30)31)11-9-21(19)33-23(41)24-36-37-25(42-24)27(2,3)4/h6-8,10,12,14,21H,9,11,13,15H2,1-5H3,(H,33,41)(H,32,34,35)/t21-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 583.62 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(5R)-8-[2-[(1,3-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135355868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).