[3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone

C87H94F8N24O6 — CID 167647619

About [3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone

[3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone (PubChem CID 167647619) has the molecular formula C87H94F8N24O6 and a molecular weight of 1723.85 g/mol. Its IUPAC name is [3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone.

Molecular Properties

• Compound Name: [3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone
• PubChem CID: 167647619
• Molecular Formula: C87H94F8N24O6
• Molecular Weight: 1723.85 g/mol
• Exact Mass: 1722.77
• IUPAC Name: [3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone
• SMILES: CC(=O)C1(n2cc(Nc3nccc(C4=CC5CCC(C4)N5C(=O)[C@@H]4CC4(F)F)n3)cn2)CC1.CC(=O)Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.CCCn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.O=C([C@@H]1CC1(F)F)N1C2C=C(c3ccnc(Nc4cnn(C5CCC5)c4)n3)CC1CC2
• InChI: InChI=1S/C23H24F2N6O2.C22H24F2N6O.C21H22F2N6O2.C21H24F2N6O/c1-13(32)22(5-6-22)30-12-15(11-27-30)28-21-26-7-4-19(29-21)14-8-16-2-3-17(9-14)31(16)20(33)18-10-23(18,24)25;23-22(24)10-18(22)20(31)30-16-4-5-17(30)9-13(8-16)19-6-7-25-21(28-19)27-14-11-26-29(12-14)15-2-1-3-15;1-12(30)10-28-11-14(9-25-28)26-20-24-5-4-18(27-20)13-6-15-2-3-16(7-13)29(15)19(31)17-8-21(17,22)23;1-2-7-28-12-14(11-25-28)26-20-24-6-5-18(27-20)13-8-15-3-4-16(9-13)29(15)19(30)17-10-21(17,22)23/h4,7-8,11-12,16-18H,2-3,5-6,9-10H2,1H3,(H,26,28,29);6-8,11-12,15-18H,1-5,9-10H2,(H,25,27,28);4-6,9,11,15-17H,2-3,7-8,10H2,1H3,(H,24,26,27);5-6,8,11-12,15-17H,2-4,7,9-10H2,1H3,(H,24,26,27)/t2*16?,17?,18-;2*15?,16?,17-/m0000/s1
• InChIKey: QCMKVTKMCDKIIO-YZWAGVBGSA-N
• XLogP: 13.68
• TPSA: 337.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1723.85
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?

The IUPAC name of [3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone (CID 167647619) is [3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone.

What is the SMILES notation for [3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?

The canonical SMILES for [3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone is CC(=O)C1(n2cc(Nc3nccc(C4=CC5CCC(C4)N5C(=O)[C@@H]4CC4(F)F)n3)cn2)CC1.CC(=O)Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.CCCn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.O=C([C@@H]1CC1(F)F)N1C2C=C(c3ccnc(Nc4cnn(C5CCC5)c4)n3)CC1CC2.

What is the InChIKey of [3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?

The InChIKey is QCMKVTKMCDKIIO-YZWAGVBGSA-N. The full InChI is InChI=1S/C23H24F2N6O2.C22H24F2N6O.C21H22F2N6O2.C21H24F2N6O/c1-13(32)22(5-6-22)30-12-15(11-27-30)28-21-26-7-4-19(29-21)14-8-16-2-3-17(9-14)31(16)20(33)18-10-23(18,24)25;23-22(24)10-18(22)20(31)30-16-4-5-17(30)9-13(8-16)19-6-7-25-21(28-19)27-14-11-26-29(12-14)15-2-1-3-15;1-12(30)10-28-11-14(9-25-28)26-20-24-5-4-18(27-20)13-6-15-2-3-16(7-13)29(15)19(31)17-8-21(17,22)23;1-2-7-28-12-14(11-25-28)26-20-24-6-5-18(27-20)13-8-15-3-4-16(9-13)29(15)19(30)17-10-21(17,22)23/h4,7-8,11-12,16-18H,2-3,5-6,9-10H2,1H3,(H,26,28,29);6-8,11-12,15-18H,1-5,9-10H2,(H,25,27,28);4-6,9,11,15-17H,2-3,7-8,10H2,1H3,(H,24,26,27);5-6,8,11-12,15-17H,2-4,7,9-10H2,1H3,(H,24,26,27)/t2*16?,17?,18-;2*15?,16?,17-/m0000/s1.

What are the key properties of [3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone?

[3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone has a molecular weight of 1723.85 g/mol, XLogP of 13.68, 23 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[(1S)-2,2-difluorocyclopropyl]methanone;1-[1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclopropyl]ethanone;1-[4-[[4-[8-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone is sourced from PubChem (CID 167647619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).