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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone

C83H92F8N24O5 — CID 167576693

About 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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone

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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone (PubChem CID 167576693) has the molecular formula C83H92F8N24O5 and a molecular weight of 1657.80 g/mol. Its IUPAC name is 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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone.

Molecular Properties

• Compound Name: 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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone
• PubChem CID: 167576693
• Molecular Formula: C83H92F8N24O5
• Molecular Weight: 1657.80 g/mol
• Exact Mass: 1656.76
• IUPAC Name: 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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone
• SMILES: Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C34CC(C(F)(F)F)(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C34CC(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C3CCC(F)(F)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)COCC(F)(F)F)n2)cn1
• InChI: InChI=1S/C22H23F3N6O.C21H24F2N6O.C21H24N6O.C19H21F3N6O2/c1-30-9-14(8-27-30)28-19-26-5-4-17(29-19)13-6-15-2-3-16(7-13)31(15)18(32)20-10-21(11-20,12-20)22(23,24)25;1-28-12-15(11-25-28)26-20-24-7-5-18(27-20)14-8-16-2-3-17(9-14)29(16)19(30)13-4-6-21(22,23)10-13;1-26-12-15(11-23-26)24-20-22-5-4-18(25-20)14-6-16-2-3-17(7-14)27(16)19(28)21-8-13(9-21)10-21;1-27-9-13(8-24-27)25-18-23-5-4-16(26-18)12-6-14-2-3-15(7-12)28(14)17(29)10-30-11-19(20,21)22/h4-6,8-9,15-16H,2-3,7,10-12H2,1H3,(H,26,28,29);5,7-8,11-13,16-17H,2-4,6,9-10H2,1H3,(H,24,26,27);4-6,11-13,16-17H,2-3,7-10H2,1H3,(H,22,24,25);4-6,8-9,14-15H,2-3,7,10-11H2,1H3,(H,23,25,26)
• InChIKey: GQAGCFBYSVEESA-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 312.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1657.80
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone?

The IUPAC name of 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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone (CID 167576693) is 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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone.

What is the SMILES notation for 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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone?

The canonical SMILES for 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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone is Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C34CC(C(F)(F)F)(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C34CC(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C3CCC(F)(F)C3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)COCC(F)(F)F)n2)cn1.

What is the InChIKey of 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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone?

The InChIKey is GQAGCFBYSVEESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O.C21H24F2N6O.C21H24N6O.C19H21F3N6O2/c1-30-9-14(8-27-30)28-19-26-5-4-17(29-19)13-6-15-2-3-16(7-13)31(15)18(32)20-10-21(11-20,12-20)22(23,24)25;1-28-12-15(11-25-28)26-20-24-7-5-18(27-20)14-8-16-2-3-17(9-14)29(16)19(30)13-4-6-21(22,23)10-13;1-26-12-15(11-23-26)24-20-22-5-4-18(25-20)14-6-16-2-3-17(7-14)27(16)19(28)21-8-13(9-21)10-21;1-27-9-13(8-24-27)25-18-23-5-4-16(26-18)12-6-14-2-3-15(7-12)28(14)17(29)10-30-11-19(20,21)22/h4-6,8-9,15-16H,2-3,7,10-12H2,1H3,(H,26,28,29);5,7-8,11-13,16-17H,2-4,6,9-10H2,1H3,(H,24,26,27);4-6,11-13,16-17H,2-3,7-10H2,1H3,(H,22,24,25);4-6,8-9,14-15H,2-3,7,10-11H2,1H3,(H,23,25,26).

What are the key properties of 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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone?

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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone has a molecular weight of 1657.80 g/mol, XLogP of 12.95, 18 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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-difluorocyclopentyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-(2,2,2-trifluoroethoxy)ethanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanone is sourced from PubChem (CID 167576693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).