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

C29H33FN8O3 — CID 158004676

IUPAC1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4CC(=O)c3nnc(C(C)(C)CF)o3)n2)cn1
InChIInChI=1S/C29H33FN8O3/c1-29(2,17-30)27-36-35-26(41-27)25(39)11-18-7-9-38(22-15-40-16-22)13-20-10-19(4-5-23(18)20)24-6-8-31-28(34-24)33-21-12-32-37(3)14-21/h4-6,8,10,12,14,18,22H,7,9,11,13,15-17H2,1-3H3,(H,31,33,34)
InChIKeyFEDJQVJBKHFUSB-UHFFFAOYSA-N
MW560.63 g/mol
LogP4.21
Rot. Bonds9

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

1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (PubChem CID 158004676) has the molecular formula C29H33FN8O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
PubChem CID158004676
Molecular FormulaC29H33FN8O3
Molecular Weight560.63 g/mol
Exact Mass560.27
IUPAC Name1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4CC(=O)c3nnc(C(C)(C)CF)o3)n2)cn1
InChIInChI=1S/C29H33FN8O3/c1-29(2,17-30)27-36-35-26(41-27)25(39)11-18-7-9-38(22-15-40-16-22)13-20-10-19(4-5-23(18)20)24-6-8-31-28(34-24)33-21-12-32-37(3)14-21/h4-6,8,10,12,14,18,22H,7,9,11,13,15-17H2,1-3H3,(H,31,33,34)
InChIKeyFEDJQVJBKHFUSB-UHFFFAOYSA-N
XLogP4.21
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-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-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?
The IUPAC name of 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone (CID 158004676) is 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone.
What is the SMILES notation for 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?
The canonical SMILES for 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CCC4CC(=O)c3nnc(C(C)(C)CF)o3)n2)cn1.
What is the InChIKey of 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?
The InChIKey is FEDJQVJBKHFUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O3/c1-29(2,17-30)27-36-35-26(41-27)25(39)11-18-7-9-38(22-15-40-16-22)13-20-10-19(4-5-23(18)20)24-6-8-31-28(34-24)33-21-12-32-37(3)14-21/h4-6,8,10,12,14,18,22H,7,9,11,13,15-17H2,1-3H3,(H,31,33,34).
What are the key properties of 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone?
1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone has a molecular weight of 560.63 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-fluoro-2-methylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]ethanone is sourced from PubChem (CID 158004676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).