2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone

C83H92F3N25O5 — CID 167607181

About 2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone

2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone (PubChem CID 167607181) has the molecular formula C83H92F3N25O5 and a molecular weight of 1576.81 g/mol. Its IUPAC name is 2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone
• PubChem CID: 167607181
• Molecular Formula: C83H92F3N25O5
• Molecular Weight: 1576.81 g/mol
• Exact Mass: 1575.77
• IUPAC Name: 2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone
• SMILES: Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C(F)(F)C3CC3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C34CC(C#N)(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C34CC(F)(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C3CCOC3)n2)cn1
• InChI: InChI=1S/C22H23N7O.C21H23FN6O.C20H22F2N6O.C20H24N6O2/c1-28-9-15(8-25-28)26-20-24-5-4-18(27-20)14-6-16-2-3-17(7-14)29(16)19(30)22-10-21(11-22,12-22)13-23;1-27-9-14(8-24-27)25-19-23-5-4-17(26-19)13-6-15-2-3-16(7-13)28(15)18(29)20-10-21(22,11-20)12-20;1-27-11-14(10-24-27)25-19-23-7-6-17(26-19)12-8-15-4-5-16(9-12)28(15)18(29)20(21,22)13-2-3-13;1-25-11-15(10-22-25)23-20-21-6-4-18(24-20)14-8-16-2-3-17(9-14)26(16)19(27)13-5-7-28-12-13/h4-6,8-9,16-17H,2-3,7,10-12H2,1H3,(H,24,26,27);4-6,8-9,15-16H,2-3,7,10-12H2,1H3,(H,23,25,26);6-8,10-11,13,15-16H,2-5,9H2,1H3,(H,23,25,26);4,6,8,10-11,13,16-17H,2-3,5,7,9,12H2,1H3,(H,21,23,24)
• InChIKey: KNPZQZJQHVAFJZ-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 336.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.81
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone?

The IUPAC name of 2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone (CID 167607181) is 2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone.

What is the SMILES notation for 2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone?

The canonical SMILES for 2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone is Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C(F)(F)C3CC3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C34CC(C#N)(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C34CC(F)(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C3CCOC3)n2)cn1.

What is the InChIKey of 2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone?

The InChIKey is KNPZQZJQHVAFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O.C21H23FN6O.C20H22F2N6O.C20H24N6O2/c1-28-9-15(8-25-28)26-20-24-5-4-18(27-20)14-6-16-2-3-17(7-14)29(16)19(30)22-10-21(11-22,12-22)13-23;1-27-9-14(8-24-27)25-19-23-5-4-17(26-19)13-6-15-2-3-16(7-13)28(15)18(29)20-10-21(22,11-20)12-20;1-27-11-14(10-24-27)25-19-23-7-6-17(26-19)12-8-15-4-5-16(9-12)28(15)18(29)20(21,22)13-2-3-13;1-25-11-15(10-22-25)23-20-21-6-4-18(24-20)14-8-16-2-3-17(9-14)26(16)19(27)13-5-7-28-12-13/h4-6,8-9,16-17H,2-3,7,10-12H2,1H3,(H,24,26,27);4-6,8-9,15-16H,2-3,7,10-12H2,1H3,(H,23,25,26);6-8,10-11,13,15-16H,2-5,9H2,1H3,(H,23,25,26);4,6,8,10-11,13,16-17H,2-3,5,7,9,12H2,1H3,(H,21,23,24).

What are the key properties of 2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone?

2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone has a molecular weight of 1576.81 g/mol, XLogP of 11.07, 17 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-2,2-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(3-fluoro-1-bicyclo[1.1.1]pentanyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;3-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]bicyclo[1.1.1]pentane-1-carbonitrile;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 167607181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).