1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

C100H113F12N31O6 — CID 167563466

About 1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (PubChem CID 167563466) has the molecular formula C100H113F12N31O6 and a molecular weight of 2073.19 g/mol. Its IUPAC name is 1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
• PubChem CID: 167563466
• Molecular Formula: C100H113F12N31O6
• Molecular Weight: 2073.19 g/mol
• Exact Mass: 2071.93
• IUPAC Name: 1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
• SMILES: C[C@@H](CC(=O)N1C2C=C(c3ccnc(Nc4cnn(C)c4)n3)CC1CC2)C(F)(F)F.C[C@H](CC(=O)N1C2C=C(c3ccnc(Nc4cnn(C)c4)n3)CC1CC2)C(F)(F)F.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CC3(C#N)CC3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCCOC(F)(F)F)n2)cn1
• InChI: InChI=1S/C21H23N7O.C20H23F3N6O2.2C20H23F3N6O.C19H21F3N6O/c1-27-12-15(11-24-27)25-20-23-7-4-18(26-20)14-8-16-2-3-17(9-14)28(16)19(29)10-21(13-22)5-6-21;1-28-12-14(11-25-28)26-19-24-7-6-17(27-19)13-9-15-4-5-16(10-13)29(15)18(30)3-2-8-31-20(21,22)23;2*1-12(20(21,22)23)7-18(30)29-15-3-4-16(29)9-13(8-15)17-5-6-24-19(27-17)26-14-10-25-28(2)11-14;1-27-11-13(10-24-27)25-18-23-7-5-16(26-18)12-8-14-2-3-15(9-12)28(14)17(29)4-6-19(20,21)22/h4,7-8,11-12,16-17H,2-3,5-6,9-10H2,1H3,(H,23,25,26);6-7,9,11-12,15-16H,2-5,8,10H2,1H3,(H,24,26,27);2*5-6,8,10-12,15-16H,3-4,7,9H2,1-2H3,(H,24,26,27);5,7-8,10-11,14-15H,2-4,6,9H2,1H3,(H,23,25,26)/t;;2*12-,15?,16?;/m..10./s1
• InChIKey: DYVSNJRNEKZOJD-TWQBBVBRSA-N
• XLogP: 17.03
• TPSA: 412.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2073.19
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

The IUPAC name of 1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (CID 167563466) is 1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-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-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

The canonical SMILES for 1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is C[C@@H](CC(=O)N1C2C=C(c3ccnc(Nc4cnn(C)c4)n3)CC1CC2)C(F)(F)F.C[C@H](CC(=O)N1C2C=C(c3ccnc(Nc4cnn(C)c4)n3)CC1CC2)C(F)(F)F.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CC3(C#N)CC3)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCCOC(F)(F)F)n2)cn1.

What is the InChIKey of 1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

The InChIKey is DYVSNJRNEKZOJD-TWQBBVBRSA-N. The full InChI is InChI=1S/C21H23N7O.C20H23F3N6O2.2C20H23F3N6O.C19H21F3N6O/c1-27-12-15(11-24-27)25-20-23-7-4-18(26-20)14-8-16-2-3-17(9-14)28(16)19(29)10-21(13-22)5-6-21;1-28-12-14(11-25-28)26-19-24-7-6-17(27-19)13-9-15-4-5-16(10-13)29(15)18(30)3-2-8-31-20(21,22)23;2*1-12(20(21,22)23)7-18(30)29-15-3-4-16(29)9-13(8-15)17-5-6-24-19(27-17)26-14-10-25-28(2)11-14;1-27-11-13(10-24-27)25-18-23-7-5-16(26-18)12-8-14-2-3-15(9-12)28(14)17(29)4-6-19(20,21)22/h4,7-8,11-12,16-17H,2-3,5-6,9-10H2,1H3,(H,23,25,26);6-7,9,11-12,15-16H,2-5,8,10H2,1H3,(H,24,26,27);2*5-6,8,10-12,15-16H,3-4,7,9H2,1-2H3,(H,24,26,27);5,7-8,10-11,14-15H,2-4,6,9H2,1H3,(H,23,25,26)/t;;2*12-,15?,16?;/m..10./s1.

What are the key properties of 1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one?

1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one has a molecular weight of 2073.19 g/mol, XLogP of 17.03, 27 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-2-oxoethyl]cyclopropane-1-carbonitrile;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-(trifluoromethoxy)butan-1-one;(3R)-4,4,4-trifluoro-3-methyl-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one;(3S)-4,4,4-trifluoro-3-methyl-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-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is sourced from PubChem (CID 167563466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).