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

C26H29FN8O2 — CID 135356034

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

5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135356034) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 135356034
• Molecular Formula: C26H29FN8O2
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.24
• IUPAC Name: 5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)C[C@@H](F)CCC4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
• InChI: InChI=1S/C26H29FN8O2/c1-26(2,3)24-34-33-23(37-24)22(36)31-21-8-6-17(27)12-16-11-15(5-7-19(16)21)20-9-10-28-25(32-20)30-18-13-29-35(4)14-18/h5,7,9-11,13-14,17,21H,6,8,12H2,1-4H3,(H,31,36)(H,28,30,32)/t17-,21?/m0/s1
• InChIKey: UWOUUKKLDJXBRG-PBVYKCSPSA-N
• XLogP: 4.45
• TPSA: 123.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135356034) is 5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)C[C@@H](F)CCC4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.

What is the InChIKey of 5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is UWOUUKKLDJXBRG-PBVYKCSPSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-26(2,3)24-34-33-23(37-24)22(36)31-21-8-6-17(27)12-16-11-15(5-7-19(16)21)20-9-10-28-25(32-20)30-18-13-29-35(4)14-18/h5,7,9-11,13-14,17,21H,6,8,12H2,1-4H3,(H,31,36)(H,28,30,32)/t17-,21?/m0/s1.

What are the key properties of 5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide?

5-tert-butyl-N-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 4.45, 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-[(6S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135356034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).