1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

C28H31F3N8O2 — CID 160985980

IUPAC1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIInChI=1S/C28H31F3N8O2/c1-27(2,3)25-37-36-24(41-25)23(40)12-17-8-10-39(16-28(29,30)31)14-19-11-18(5-6-21(17)19)22-7-9-32-26(35-22)34-20-13-33-38(4)15-20/h5-7,9,11,13,15,17H,8,10,12,14,16H2,1-4H3,(H,32,34,35)/t17-/m0/s1
InChIKeyTTZFQMJPKYOOIB-KRWDZBQOSA-N
MW568.60 g/mol
LogP5.43
Rot. Bonds7

About 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone

1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (PubChem CID 160985980) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
PubChem CID160985980
Molecular FormulaC28H31F3N8O2
Molecular Weight568.60 g/mol
Exact Mass568.25
IUPAC Name1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIInChI=1S/C28H31F3N8O2/c1-27(2,3)25-37-36-24(41-25)23(40)12-17-8-10-39(16-28(29,30)31)14-19-11-18(5-6-21(17)19)22-7-9-32-26(35-22)34-20-13-33-38(4)15-20/h5-7,9,11,13,15,17H,8,10,12,14,16H2,1-4H3,(H,32,34,35)/t17-/m0/s1
InChIKeyTTZFQMJPKYOOIB-KRWDZBQOSA-N
XLogP5.43
TPSA114.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-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 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?
The IUPAC name of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (CID 160985980) is 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(CC(F)(F)F)CC[C@H]4CC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?
The InChIKey is TTZFQMJPKYOOIB-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-27(2,3)25-37-36-24(41-25)23(40)12-17-8-10-39(16-28(29,30)31)14-19-11-18(5-6-21(17)19)22-7-9-32-26(35-22)34-20-13-33-38(4)15-20/h5-7,9,11,13,15,17H,8,10,12,14,16H2,1-4H3,(H,32,34,35)/t17-/m0/s1.
What are the key properties of 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone has a molecular weight of 568.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 160985980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).