2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone

C54H56F2N14O4 — CID 162202071

About 2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone

2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone (PubChem CID 162202071) has the molecular formula C54H56F2N14O4 and a molecular weight of 1003.13 g/mol. Its IUPAC name is 2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone
• PubChem CID: 162202071
• Molecular Formula: C54H56F2N14O4
• Molecular Weight: 1003.13 g/mol
• Exact Mass: 1002.46
• IUPAC Name: 2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone
• SMILES: Cn1cc(Nc2nccc(-c3ccc4c(c3)C[C@@H](F)CC[C@@H]4CC(=O)c3noc(C4(C)CC4)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)C[C@H](F)CC[C@H]4CC(=O)c3noc(C4(C)CC4)n3)n2)cn1
• InChI: InChI=1S/2C27H28FN7O2/c2*1-27(8-9-27)25-33-24(34-37-25)23(36)13-16-3-5-19(28)12-18-11-17(4-6-21(16)18)22-7-10-29-26(32-22)31-20-14-30-35(2)15-20/h2*4,6-7,10-11,14-16,19H,3,5,8-9,12-13H2,1-2H3,(H,29,31,32)/t2*16-,19+/m10/s1
• InChIKey: ZRSILGWPMCCHMI-OHAYRGQSSA-N
• XLogP: 10.17
• TPSA: 223.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.13
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone?

The IUPAC name of 2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone (CID 162202071) is 2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone.

What is the SMILES notation for 2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone?

The canonical SMILES for 2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone is Cn1cc(Nc2nccc(-c3ccc4c(c3)C[C@@H](F)CC[C@@H]4CC(=O)c3noc(C4(C)CC4)n3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)C[C@H](F)CC[C@H]4CC(=O)c3noc(C4(C)CC4)n3)n2)cn1.

What is the InChIKey of 2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone?

The InChIKey is ZRSILGWPMCCHMI-OHAYRGQSSA-N. The full InChI is InChI=1S/2C27H28FN7O2/c2*1-27(8-9-27)25-33-24(34-37-25)23(36)13-16-3-5-19(28)12-18-11-17(4-6-21(16)18)22-7-10-29-26(32-22)31-20-14-30-35(2)15-20/h2*4,6-7,10-11,14-16,19H,3,5,8-9,12-13H2,1-2H3,(H,29,31,32)/t2*16-,19+/m10/s1.

What are the key properties of 2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone?

2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone has a molecular weight of 1003.13 g/mol, XLogP of 10.17, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,9S)-6-fluoro-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]-1-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone;2-[(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-[5-(1-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 162202071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).