(1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen

C67H99F10N21O6S — CID 167589875

About (1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen

(1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen (PubChem CID 167589875) has the molecular formula C67H99F10N21O6S and a molecular weight of 1516.72 g/mol. Its IUPAC name is (1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen.

Molecular Properties

• Compound Name: (1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen
• PubChem CID: 167589875
• Molecular Formula: C67H99F10N21O6S
• Molecular Weight: 1516.72 g/mol
• Exact Mass: 1515.76
• IUPAC Name: (1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen
• SMILES: CSF.Cc1cnc(Nc2cnn(CC(C)(C)O)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(CC(C)(C)O)c2)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(CC(C)(C)O)c2)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/3C22H28F3N7O2.CH3FS.6H2/c3*1-13-8-26-19(29-15-9-28-31(10-15)12-21(2,3)34)30-18(13)14-6-16-4-5-17(7-14)32(16)20(33)27-11-22(23,24)25;1-3-2;;;;;;/h3*6,8-10,16-17,34H,4-5,7,11-12H2,1-3H3,(H,27,33)(H,26,29,30);1H3;6*1H/t2*16-,17+;;;;;;;;/m10......../s1
• InChIKey: IHICJGKHRTYQPF-AWCZZNFOSA-N
• XLogP: 12.87
• TPSA: 324.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1516.72
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen?

The IUPAC name of (1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen (CID 167589875) is (1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen.

What is the SMILES notation for (1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen?

The canonical SMILES for (1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen is CSF.Cc1cnc(Nc2cnn(CC(C)(C)O)c2)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(CC(C)(C)O)c2)nc1C1=C[C@@H]2CC[C@H](C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(CC(C)(C)O)c2)nc1C1=C[C@H]2CC[C@@H](C1)N2C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen?

The InChIKey is IHICJGKHRTYQPF-AWCZZNFOSA-N. The full InChI is InChI=1S/3C22H28F3N7O2.CH3FS.6H2/c3*1-13-8-26-19(29-15-9-28-31(10-15)12-21(2,3)34)30-18(13)14-6-16-4-5-17(7-14)32(16)20(33)27-11-22(23,24)25;1-3-2;;;;;;/h3*6,8-10,16-17,34H,4-5,7,11-12H2,1-3H3,(H,27,33)(H,26,29,30);1H3;6*1H/t2*16-,17+;;;;;;;;/m10......../s1.

What are the key properties of (1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen?

(1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen has a molecular weight of 1516.72 g/mol, XLogP of 12.87, 18 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen is sourced from PubChem (CID 167589875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).