lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride

C79H90ClF9LiN21O6 — CID 167696544

About lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride

lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride (PubChem CID 167696544) has the molecular formula C79H90ClF9LiN21O6 and a molecular weight of 1643.11 g/mol. Its IUPAC name is lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride
• PubChem CID: 167696544
• Molecular Formula: C79H90ClF9LiN21O6
• Molecular Weight: 1643.11 g/mol
• Exact Mass: 1641.71
• IUPAC Name: lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride
• SMILES: C.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC5CCC(C4)N5CC(F)(F)F)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CC4CCC(C3)N4CC(F)(F)F)c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cnn(C3CC4CCC(C3)N4CC(F)(F)F)c2)nc1-c1ccc(C(=O)O)cc1.Cl.[C-]#[N+]CN.[Li+].[OH-]
• InChI: InChI=1S/C27H28F3N7O.C25H27F3N6O2.C24H25F3N6O2.C2H4N2.CH4.ClH.Li.H2O/c1-17-13-32-26(35-25(17)19-6-4-18(5-7-19)24(38)3-2-10-31)34-20-14-33-37(15-20)23-11-21-8-9-22(12-23)36(21)16-27(28,29)30;1-15-11-29-24(32-22(15)16-3-5-17(6-4-16)23(35)36-2)31-18-12-30-34(13-18)21-9-19-7-8-20(10-21)33(19)14-25(26,27)28;1-14-10-28-23(31-21(14)15-2-4-16(5-3-15)22(34)35)30-17-11-29-33(12-17)20-8-18-6-7-19(9-20)32(18)13-24(25,26)27;1-4-2-3;;;;/h4-7,13-15,21-23H,2-3,8-9,11-12,16H2,1H3,(H,32,34,35);3-6,11-13,19-21H,7-10,14H2,1-2H3,(H,29,31,32);2-5,10-12,18-20H,6-9,13H2,1H3,(H,34,35)(H,28,30,31);2-3H2;1H4;1H;;1H2/q;;;;;;+1;/p-1
• InChIKey: KFFCNWGQAYEAIP-UHFFFAOYSA-M
• XLogP: 13.05
• TPSA: 341.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.11
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride?

The IUPAC name of lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride (CID 167696544) is lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride.

What is the SMILES notation for lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride?

The canonical SMILES for lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride is C.COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC5CCC(C4)N5CC(F)(F)F)c3)ncc2C)cc1.Cc1cnc(Nc2cnn(C3CC4CCC(C3)N4CC(F)(F)F)c2)nc1-c1ccc(C(=O)CCC#N)cc1.Cc1cnc(Nc2cnn(C3CC4CCC(C3)N4CC(F)(F)F)c2)nc1-c1ccc(C(=O)O)cc1.Cl.[C-]#[N+]CN.[Li+].[OH-].

What is the InChIKey of lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride?

The InChIKey is KFFCNWGQAYEAIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28F3N7O.C25H27F3N6O2.C24H25F3N6O2.C2H4N2.CH4.ClH.Li.H2O/c1-17-13-32-26(35-25(17)19-6-4-18(5-7-19)24(38)3-2-10-31)34-20-14-33-37(15-20)23-11-21-8-9-22(12-23)36(21)16-27(28,29)30;1-15-11-29-24(32-22(15)16-3-5-17(6-4-16)23(35)36-2)31-18-12-30-34(13-18)21-9-19-7-8-20(10-21)33(19)14-25(26,27)28;1-14-10-28-23(31-21(14)15-2-4-16(5-3-15)22(34)35)30-17-11-29-33(12-17)20-8-18-6-7-19(9-20)32(18)13-24(25,26)27;1-4-2-3;;;;/h4-7,13-15,21-23H,2-3,8-9,11-12,16H2,1H3,(H,32,34,35);3-6,11-13,19-21H,7-10,14H2,1-2H3,(H,29,31,32);2-5,10-12,18-20H,6-9,13H2,1H3,(H,34,35)(H,28,30,31);2-3H2;1H4;1H;;1H2/q;;;;;;+1;/p-1.

What are the key properties of lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride?

lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride has a molecular weight of 1643.11 g/mol, XLogP of 13.05, 20 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;isocyanomethanamine;methane;methyl 4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;hydroxide;hydrochloride is sourced from PubChem (CID 167696544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).