1-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one

C109H133F15N30O5 — CID 167647087

About 1-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-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-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (PubChem CID 167647087) has the molecular formula C109H133F15N30O5 and a molecular weight of 2228.44 g/mol. Its IUPAC name is 1-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-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-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
• PubChem CID: 167647087
• Molecular Formula: C109H133F15N30O5
• Molecular Weight: 2228.44 g/mol
• Exact Mass: 2227.08
• IUPAC Name: 1-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one
• SMILES: CCCn1cc(Nc2ncc(C)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cc1cnc(Nc2cn(C)nc2C)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cn(C)nc2C)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2C)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(CC(C)(C)C)c2)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F
• InChI: InChI=1S/C24H31F3N6O.C22H27F3N6O.3C21H25F3N6O/c1-15-11-28-22(30-17-12-29-32(13-17)14-23(2,3)4)31-21(15)16-9-18-5-6-19(10-16)33(18)20(34)7-8-24(25,26)27;1-3-8-30-13-16(12-27-30)28-21-26-11-14(2)20(29-21)15-9-17-4-5-18(10-15)31(17)19(32)6-7-22(23,24)25;2*1-12-10-25-20(26-17-11-29(3)28-13(17)2)27-19(12)14-8-15-4-5-16(9-14)30(15)18(31)6-7-21(22,23)24;1-12-10-25-20(27-17-11-26-29(3)13(17)2)28-19(12)14-8-15-4-5-16(9-14)30(15)18(31)6-7-21(22,23)24/h9,11-13,18-19H,5-8,10,14H2,1-4H3,(H,28,30,31);9,11-13,17-18H,3-8,10H2,1-2H3,(H,26,28,29);2*8,10-11,15-16H,4-7,9H2,1-3H3,(H,25,26,27);8,10-11,15-16H,4-7,9H2,1-3H3,(H,25,27,28)/t;;2*15-,16+;/m..10./s1
• InChIKey: QAOUMBSTTGTWLQ-ZHUTZIBBSA-N
• XLogP: 22.06
• TPSA: 379.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2228.44
LogP ≤ 5	22.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-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-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one (CID 167647087) is 1-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-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-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-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-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one is CCCn1cc(Nc2ncc(C)c(C3=CC4CCC(C3)N4C(=O)CCC(F)(F)F)n2)cn1.Cc1cnc(Nc2cn(C)nc2C)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cn(C)nc2C)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2C)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(CC(C)(C)C)c2)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.

What is the InChIKey of 1-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-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 QAOUMBSTTGTWLQ-ZHUTZIBBSA-N. The full InChI is InChI=1S/C24H31F3N6O.C22H27F3N6O.3C21H25F3N6O/c1-15-11-28-22(30-17-12-29-32(13-17)14-23(2,3)4)31-21(15)16-9-18-5-6-19(10-16)33(18)20(34)7-8-24(25,26)27;1-3-8-30-13-16(12-27-30)28-21-26-11-14(2)20(29-21)15-9-17-4-5-18(10-15)31(17)19(32)6-7-22(23,24)25;2*1-12-10-25-20(26-17-11-29(3)28-13(17)2)27-19(12)14-8-15-4-5-16(9-14)30(15)18(31)6-7-21(22,23)24;1-12-10-25-20(27-17-11-26-29(3)13(17)2)28-19(12)14-8-15-4-5-16(9-14)30(15)18(31)6-7-21(22,23)24/h9,11-13,18-19H,5-8,10,14H2,1-4H3,(H,28,30,31);9,11-13,17-18H,3-8,10H2,1-2H3,(H,26,28,29);2*8,10-11,15-16H,4-7,9H2,1-3H3,(H,25,26,27);8,10-11,15-16H,4-7,9H2,1-3H3,(H,25,27,28)/t;;2*15-,16+;/m..10./s1.

What are the key properties of 1-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-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-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-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 2228.44 g/mol, XLogP of 22.06, 28 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[[1-(2,2-dimethylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1R,5S)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[(1S,5R)-3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;1-[3-[2-[(1,5-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;4,4,4-trifluoro-1-[3-[5-methyl-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 167647087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).