2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone

C94H103F14N33O6 — CID 167633002

About 2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone

2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone (PubChem CID 167633002) has the molecular formula C94H103F14N33O6 and a molecular weight of 2057.05 g/mol. Its IUPAC name is 2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone.

Molecular Properties

• Compound Name: 2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone
• PubChem CID: 167633002
• Molecular Formula: C94H103F14N33O6
• Molecular Weight: 2057.05 g/mol
• Exact Mass: 2055.85
• IUPAC Name: 2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone
• SMILES: Cn1cc(Nc2ncc(F)c(C3=CC4CCC(C3)N4C(=O)NCC(F)(F)F)n2)cn1.Cn1cc(Nc2ncc(F)c(C3=C[C@@H]4CC[C@H](C3)N4C(=O)NCC(F)(F)F)n2)cn1.Cn1cc(Nc2ncc(F)c(C3=C[C@H]4CC[C@@H](C3)N4C(=O)NCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C3(C)COC3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CC3CC3(F)F)n2)cn1
• InChI: InChI=1S/C20H22F2N6O.C20H24N6O2.3C18H19F4N7O/c1-27-11-14(10-24-27)25-19-23-5-4-17(26-19)12-6-15-2-3-16(7-12)28(15)18(29)8-13-9-20(13,21)22;1-20(11-28-12-20)18(27)26-15-3-4-16(26)8-13(7-15)17-5-6-21-19(24-17)23-14-9-22-25(2)10-14;3*1-28-8-11(6-25-28)26-16-23-7-14(19)15(27-16)10-4-12-2-3-13(5-10)29(12)17(30)24-9-18(20,21)22/h4-6,10-11,13,15-16H,2-3,7-9H2,1H3,(H,23,25,26);5-7,9-10,15-16H,3-4,8,11-12H2,1-2H3,(H,21,23,24);3*4,6-8,12-13H,2-3,5,9H2,1H3,(H,24,30)(H,23,26,27)/t;;2*12-,13+;/m..10./s1
• InChIKey: OBQIQARKAZFXNY-VUQMBZFXSA-N
• XLogP: 14.24
• TPSA: 425.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2057.05
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?

The IUPAC name of 2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone (CID 167633002) is 2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone.

What is the SMILES notation for 2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?

The canonical SMILES for 2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone is Cn1cc(Nc2ncc(F)c(C3=CC4CCC(C3)N4C(=O)NCC(F)(F)F)n2)cn1.Cn1cc(Nc2ncc(F)c(C3=C[C@@H]4CC[C@H](C3)N4C(=O)NCC(F)(F)F)n2)cn1.Cn1cc(Nc2ncc(F)c(C3=C[C@H]4CC[C@@H](C3)N4C(=O)NCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)C3(C)COC3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CC3CC3(F)F)n2)cn1.

What is the InChIKey of 2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?

The InChIKey is OBQIQARKAZFXNY-VUQMBZFXSA-N. The full InChI is InChI=1S/C20H22F2N6O.C20H24N6O2.3C18H19F4N7O/c1-27-11-14(10-24-27)25-19-23-5-4-17(26-19)12-6-15-2-3-16(7-12)28(15)18(29)8-13-9-20(13,21)22;1-20(11-28-12-20)18(27)26-15-3-4-16(26)8-13(7-15)17-5-6-21-19(24-17)23-14-9-22-25(2)10-14;3*1-28-8-11(6-25-28)26-16-23-7-14(19)15(27-16)10-4-12-2-3-13(5-10)29(12)17(30)24-9-18(20,21)22/h4-6,10-11,13,15-16H,2-3,7-9H2,1H3,(H,23,25,26);5-7,9-10,15-16H,3-4,8,11-12H2,1-2H3,(H,21,23,24);3*4,6-8,12-13H,2-3,5,9H2,1H3,(H,24,30)(H,23,26,27)/t;;2*12-,13+;/m..10./s1.

What are the key properties of 2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?

2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone has a molecular weight of 2057.05 g/mol, XLogP of 14.24, 21 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluorocyclopropyl)-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethanone;(1R,5S)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(3-methyloxetan-3-yl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone is sourced from PubChem (CID 167633002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).