5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide

C27H29F3N8O2 — CID 135355705

IUPAC5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1ncc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3noc(C(C)(C)C)n3)n2)c1C(F)(F)F
InChIInChI=1S/C27H29F3N8O2/c1-26(2,3)24-36-22(37-40-24)23(39)33-19-8-6-5-7-15-13-16(9-10-17(15)19)18-11-12-31-25(34-18)35-20-14-32-38(4)21(20)27(28,29)30/h9-14,19H,5-8H2,1-4H3,(H,33,39)(H,31,34,35)
InChIKeyACWQUPFLRQPVEK-UHFFFAOYSA-N
MW554.58 g/mol
LogP5.52
Rot. Bonds5

About 5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135355705) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID135355705
Molecular FormulaC27H29F3N8O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1ncc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3noc(C(C)(C)C)n3)n2)c1C(F)(F)F
InChIInChI=1S/C27H29F3N8O2/c1-26(2,3)24-36-22(37-40-24)23(39)33-19-8-6-5-7-15-13-16(9-10-17(15)19)18-11-12-31-25(34-18)35-20-14-32-38(4)21(20)27(28,29)30/h9-14,19H,5-8H2,1-4H3,(H,33,39)(H,31,34,35)
InChIKeyACWQUPFLRQPVEK-UHFFFAOYSA-N
XLogP5.52
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.58
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Related Compounds

5-tert-butyl-N-[2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 137358060
5-tert-butyl-N-[(5R)-8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135356053
5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135356055
5-tert-butyl-N-[8-[2-[(1,5-dimethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135355979
5-tert-butyl-N-[2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 151849988
5-tert-butyl-N-[(5S)-2-[2-[(5-methyl-1H-pyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 137358225
5-tert-butyl-N-[(5R)-2-(3-hydroxycyclobutyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135355851
5-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135355835
5-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-[(3S)-oxolan-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135355709
5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 135355778
5-tert-butyl-N-[(5S)-2-[2-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
CID 146437214
5-(1-cyclopropylethyl)-N-[(6S,9R)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,2,4-oxadiazole-3-carboxamide
CID 137445111

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 135355705) is 5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide is Cn1ncc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3noc(C(C)(C)C)n3)n2)c1C(F)(F)F.
What is the InChIKey of 5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is ACWQUPFLRQPVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-26(2,3)24-36-22(37-40-24)23(39)33-19-8-6-5-7-15-13-16(9-10-17(15)19)18-11-12-31-25(34-18)35-20-14-32-38(4)21(20)27(28,29)30/h9-14,19H,5-8H2,1-4H3,(H,33,39)(H,31,34,35).
What are the key properties of 5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 554.58 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-[2-[[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135355705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).