2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone

C27H29F3N8O2 — CID 147517983

IUPAC2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone
SMILESCN1CCC(CC(=O)c2nnc(C(C)(C)C(F)(F)F)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C27H29F3N8O2/c1-26(2,27(28,29)30)24-36-35-23(40-24)22(39)12-16-8-10-37(3)14-18-11-17(5-6-20(16)18)21-7-9-31-25(34-21)33-19-13-32-38(4)15-19/h5-7,9,11,13,15-16H,8,10,12,14H2,1-4H3,(H,31,33,34)
InChIKeyFKPGAYHASYQALI-UHFFFAOYSA-N
MW554.58 g/mol
LogP5.04
Rot. Bonds7

About 2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone

2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone (PubChem CID 147517983) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone
PubChem CID147517983
Molecular FormulaC27H29F3N8O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone
SMILESCN1CCC(CC(=O)c2nnc(C(C)(C)C(F)(F)F)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1
InChIInChI=1S/C27H29F3N8O2/c1-26(2,27(28,29)30)24-36-35-23(40-24)22(39)12-16-8-10-37(3)14-18-11-17(5-6-20(16)18)21-7-9-31-25(34-21)33-19-13-32-38(4)15-19/h5-7,9,11,13,15-16H,8,10,12,14H2,1-4H3,(H,31,33,34)
InChIKeyFKPGAYHASYQALI-UHFFFAOYSA-N
XLogP5.04
TPSA114.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone with MolForge

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Related Compounds

5-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135356051
(R)-5-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135356224
(R)-5-(tert-butyl)-N-(2-(2,2-difluoroethyl)-8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135355812
5-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135355879
(R)-5-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135356310
5-(1,1-difluoro-2-methylpropan-2-yl)-N-(2-((S)-2-hydroxypropyl)-8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135356432
(R)-5-(1,1-difluoro-2-methylpropan-2-yl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(oxetan-3-yl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135356510
5-(1-fluoro-2-methylpropan-2-yl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(oxetan-3-yl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135355758
(R)-5-(tert-butyl)-N-(8-(2-((1,3-dimethyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135355868
N-(2-methyl-8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135356065
N-(2-(2-hydroxyethyl)-8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135356180
5-(1-fluoro-2-methylpropan-2-yl)-N-(2-((S)-2-hydroxypropyl)-8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,3,4-oxadiazole-2-carboxamide
CID 135356212

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone?
The IUPAC name of 2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone (CID 147517983) is 2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone.
What is the SMILES notation for 2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone?
The canonical SMILES for 2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone is CN1CCC(CC(=O)c2nnc(C(C)(C)C(F)(F)F)o2)c2ccc(-c3ccnc(Nc4cnn(C)c4)n3)cc2C1.
What is the InChIKey of 2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone?
The InChIKey is FKPGAYHASYQALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-26(2,27(28,29)30)24-36-35-23(40-24)22(39)12-16-8-10-37(3)14-18-11-17(5-6-20(16)18)21-7-9-31-25(34-21)33-19-13-32-38(4)15-19/h5-7,9,11,13,15-16H,8,10,12,14H2,1-4H3,(H,31,33,34).
What are the key properties of 2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone?
2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone has a molecular weight of 554.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]ethanone is sourced from PubChem (CID 147517983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).