1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

C84H98F10N24O4 — CID 167642833

About 1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (PubChem CID 167642833) has the molecular formula C84H98F10N24O4 and a molecular weight of 1697.85 g/mol. Its IUPAC name is 1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
• PubChem CID: 167642833
• Molecular Formula: C84H98F10N24O4
• Molecular Weight: 1697.85 g/mol
• Exact Mass: 1696.80
• IUPAC Name: 1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
• SMILES: CC(C)(C)Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.CCCn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC(F)F)n2)cn1.O=C(CCC(F)(F)F)N1C2C=C(c3ccnc(Nc4cnn(C5CC5)c4)n3)CC1CC2
• InChI: InChI=1S/C23H28F2N6O.C21H23F3N6O.C21H25F3N6O.C19H22F2N6O/c1-22(2,3)13-30-12-15(11-27-30)28-21-26-7-6-19(29-21)14-8-16-4-5-17(9-14)31(16)20(32)18-10-23(18,24)25;22-21(23,24)7-5-19(31)30-16-3-4-17(30)10-13(9-16)18-6-8-25-20(28-18)27-14-11-26-29(12-14)15-1-2-15;1-2-9-29-13-15(12-26-29)27-20-25-8-6-18(28-20)14-10-16-3-4-17(11-14)30(16)19(31)5-7-21(22,23)24;1-26-11-13(10-23-26)24-19-22-7-6-16(25-19)12-8-14-2-3-15(9-12)27(14)18(28)5-4-17(20)21/h6-8,11-12,16-18H,4-5,9-10,13H2,1-3H3,(H,26,28,29);6,8-9,11-12,15-17H,1-5,7,10H2,(H,25,27,28);6,8,10,12-13,16-17H,2-5,7,9,11H2,1H3,(H,25,27,28);6-8,10-11,14-15,17H,2-5,9H2,1H3,(H,22,24,25)/t16?,17?,18-;;;/m0.../s1
• InChIKey: PKJQXYNGXWGLDF-VQEWDBFPSA-N
• XLogP: 15.97
• TPSA: 303.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.85
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

The IUPAC name of 1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (CID 167642833) is 1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one.

What is the SMILES notation for 1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

The canonical SMILES for 1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is CC(C)(C)Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1.CCCn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC(F)F)n2)cn1.O=C(CCC(F)(F)F)N1C2C=C(c3ccnc(Nc4cnn(C5CC5)c4)n3)CC1CC2.

What is the InChIKey of 1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

The InChIKey is PKJQXYNGXWGLDF-VQEWDBFPSA-N. The full InChI is InChI=1S/C23H28F2N6O.C21H23F3N6O.C21H25F3N6O.C19H22F2N6O/c1-22(2,3)13-30-12-15(11-27-30)28-21-26-7-6-19(29-21)14-8-16-4-5-17(9-14)31(16)20(32)18-10-23(18,24)25;22-21(23,24)7-5-19(31)30-16-3-4-17(30)10-13(9-16)18-6-8-25-20(28-18)27-14-11-26-29(12-14)15-1-2-15;1-2-9-29-13-15(12-26-29)27-20-25-8-6-18(28-20)14-10-16-3-4-17(11-14)30(16)19(31)5-7-21(22,23)24;1-26-11-13(10-23-26)24-19-22-7-6-16(25-19)12-8-14-2-3-15(9-12)27(14)18(28)5-4-17(20)21/h6-8,11-12,16-18H,4-5,9-10,13H2,1-3H3,(H,26,28,29);6,8-9,11-12,15-17H,1-5,7,10H2,(H,25,27,28);6,8,10,12-13,16-17H,2-5,7,9,11H2,1H3,(H,25,27,28);6-8,10-11,14-15,17H,2-5,9H2,1H3,(H,22,24,25)/t16?,17?,18-;;;/m0.../s1.

What are the key properties of 1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one has a molecular weight of 1697.85 g/mol, XLogP of 15.97, 24 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;[(1S)-2,2-difluorocyclopropyl]-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;4,4-difluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;4,4,4-trifluoro-1-[3-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is sourced from PubChem (CID 167642833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).