1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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

C113H136ClF15N30O5 — CID 167615984

About 1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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 (PubChem CID 167615984) has the molecular formula C113H136ClF15N30O5 and a molecular weight of 2314.96 g/mol. Its IUPAC name is 1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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.

Molecular Properties

• Compound Name: 1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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
• PubChem CID: 167615984
• Molecular Formula: C113H136ClF15N30O5
• Molecular Weight: 2314.96 g/mol
• Exact Mass: 2313.08
• IUPAC Name: 1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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
• SMILES: Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(C3CC3)c2)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(C3CCC3)c2)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(CC(C)(C)C)c2)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(CC(C)(C)C)c2)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)CCC(F)(F)F
• InChI: InChI=1S/2C24H31F3N6O.C23H27F3N6O.C22H25F3N6O.C20H22ClF3N6O/c2*1-15-11-28-22(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;1-14-11-27-22(29-16-12-28-31(13-16)17-3-2-4-17)30-21(14)15-9-18-5-6-19(10-15)32(18)20(33)7-8-23(24,25)26;1-13-10-26-21(28-15-11-27-30(12-15)16-2-3-16)29-20(13)14-8-17-4-5-18(9-14)31(17)19(32)6-7-22(23,24)25;1-11-9-25-19(27-15-10-26-29(2)18(15)21)28-17(11)12-7-13-3-4-14(8-12)30(13)16(31)5-6-20(22,23)24/h2*9,11-13,18-19H,5-8,10,14H2,1-4H3,(H,28,30,31);9,11-13,17-19H,2-8,10H2,1H3,(H,27,29,30);8,10-12,16-18H,2-7,9H2,1H3,(H,26,28,29);7,9-10,13-14H,3-6,8H2,1-2H3,(H,25,27,28)/t2*18-,19+;;;/m10.../s1
• InChIKey: LTCGUJSSAVPKHT-KMHWBLEGSA-N
• XLogP: 24.41
• TPSA: 379.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2314.96
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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?

The IUPAC name of 1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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 (CID 167615984) is 1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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.

What is the SMILES notation for 1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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?

The canonical SMILES for 1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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 is Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(C3CC3)c2)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(C3CCC3)c2)nc1C1=CC2CCC(C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(CC(C)(C)C)c2)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)CCC(F)(F)F.Cc1cnc(Nc2cnn(CC(C)(C)C)c2)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)CCC(F)(F)F.

What is the InChIKey of 1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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?

The InChIKey is LTCGUJSSAVPKHT-KMHWBLEGSA-N. The full InChI is InChI=1S/2C24H31F3N6O.C23H27F3N6O.C22H25F3N6O.C20H22ClF3N6O/c2*1-15-11-28-22(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;1-14-11-27-22(29-16-12-28-31(13-16)17-3-2-4-17)30-21(14)15-9-18-5-6-19(10-15)32(18)20(33)7-8-23(24,25)26;1-13-10-26-21(28-15-11-27-30(12-15)16-2-3-16)29-20(13)14-8-17-4-5-18(9-14)31(17)19(32)6-7-22(23,24)25;1-11-9-25-19(27-15-10-26-29(2)18(15)21)28-17(11)12-7-13-3-4-14(8-12)30(13)16(31)5-6-20(22,23)24/h2*9,11-13,18-19H,5-8,10,14H2,1-4H3,(H,28,30,31);9,11-13,17-19H,2-8,10H2,1H3,(H,27,29,30);8,10-12,16-18H,2-7,9H2,1H3,(H,26,28,29);7,9-10,13-14H,3-6,8H2,1-2H3,(H,25,27,28)/t2*18-,19+;;;/m10.../s1.

What are the key properties of 1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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 has a molecular weight of 2314.96 g/mol, XLogP of 24.41, 29 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(5-chloro-1-methylpyrazol-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-cyclobutylpyrazol-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-cyclopropylpyrazol-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-(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-[(1S,5R)-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 is sourced from PubChem (CID 167615984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).