4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

C55H65N13O5 — CID 158329358

About 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (PubChem CID 158329358) has the molecular formula C55H65N13O5 and a molecular weight of 988.21 g/mol. Its IUPAC name is 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.

Molecular Properties

• Compound Name: 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
• PubChem CID: 158329358
• Molecular Formula: C55H65N13O5
• Molecular Weight: 988.21 g/mol
• Exact Mass: 987.52
• IUPAC Name: 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
• SMILES: CC(C)(C)c1nc(C(=O)O)no1.Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)ccn2)cn1.Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4N)ccn2)cn1
• InChI: InChI=1S/C28H32N6O2.C20H23N5.C7H10N2O3/c1-28(2,3)27-32-26(33-36-27)24(35)14-21-8-6-5-7-20-13-18(9-10-23(20)21)19-11-12-29-25(15-19)31-22-16-30-34(4)17-22;1-25-13-17(12-23-25)24-20-11-15(8-9-22-20)14-6-7-18-16(10-14)4-2-3-5-19(18)21;1-7(2,3)6-8-4(5(10)11)9-12-6/h9-13,15-17,21H,5-8,14H2,1-4H3,(H,29,31);6-13,19H,2-5,21H2,1H3,(H,22,24);1-3H3,(H,10,11)/t21-;19-;/m01./s1
• InChIKey: GPUUCKZJXKHZAH-IJMFKGDMSA-N
• XLogP: 11.01
• TPSA: 243.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.21
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The IUPAC name of 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (CID 158329358) is 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.

What is the SMILES notation for 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The canonical SMILES for 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is CC(C)(C)c1nc(C(=O)O)no1.Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4CC(=O)c3noc(C(C)(C)C)n3)ccn2)cn1.Cn1cc(Nc2cc(-c3ccc4c(c3)CCCC[C@H]4N)ccn2)cn1.

What is the InChIKey of 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The InChIKey is GPUUCKZJXKHZAH-IJMFKGDMSA-N. The full InChI is InChI=1S/C28H32N6O2.C20H23N5.C7H10N2O3/c1-28(2,3)27-32-26(33-36-27)24(35)14-21-8-6-5-7-20-13-18(9-10-23(20)21)19-11-12-29-25(15-19)31-22-16-30-34(4)17-22;1-25-13-17(12-23-25)24-20-11-15(8-9-22-20)14-6-7-18-16(10-14)4-2-3-5-19(18)21;1-7(2,3)6-8-4(5(10)11)9-12-6/h9-13,15-17,21H,5-8,14H2,1-4H3,(H,29,31);6-13,19H,2-5,21H2,1H3,(H,22,24);1-3H3,(H,10,11)/t21-;19-;/m01./s1.

What are the key properties of 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone has a molecular weight of 988.21 g/mol, XLogP of 11.01, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5R)-5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-N-(1-methylpyrazol-4-yl)pyridin-2-amine;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[(5S)-2-[2-[(1-methylpyrazol-4-yl)amino]-4-pyridinyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is sourced from PubChem (CID 158329358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).