lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide

C47H35F6LiN10O5S2 — CID 167691303

About lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide

lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide (PubChem CID 167691303) has the molecular formula C47H35F6LiN10O5S2 and a molecular weight of 1004.92 g/mol. Its IUPAC name is lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide.

Molecular Properties

• Compound Name: lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide
• PubChem CID: 167691303
• Molecular Formula: C47H35F6LiN10O5S2
• Molecular Weight: 1004.92 g/mol
• Exact Mass: 1004.23
• IUPAC Name: lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide
• SMILES: COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1.O=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1.[Li+].[OH-]
• InChI: InChI=1S/C24H18F3N5O2S.C23H16F3N5O2S.Li.H2O/c1-34-22(33)17-11-16(24(25,26)27)12-30-21(17)32-23-31-18(19(35-23)14-5-6-14)13-3-7-15(8-4-13)20-28-9-2-10-29-20;24-23(25,26)15-10-16(21(32)33)20(29-11-15)31-22-30-17(18(34-22)13-4-5-13)12-2-6-14(7-3-12)19-27-8-1-9-28-19;;/h2-4,7-12,14H,5-6H2,1H3,(H,30,31,32);1-3,6-11,13H,4-5H2,(H,32,33)(H,29,30,31);;1H2/q;;+1;/p-1
• InChIKey: WZJYGEDIHHFYAM-UHFFFAOYSA-M
• XLogP: 8.92
• TPSA: 220.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.92
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide?

The IUPAC name of lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide (CID 167691303) is lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide.

What is the SMILES notation for lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide?

The canonical SMILES for lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide is COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1.O=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(-c3ncccn3)cc2)c(C2CC2)s1.[Li+].[OH-].

What is the InChIKey of lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide?

The InChIKey is WZJYGEDIHHFYAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18F3N5O2S.C23H16F3N5O2S.Li.H2O/c1-34-22(33)17-11-16(24(25,26)27)12-30-21(17)32-23-31-18(19(35-23)14-5-6-14)13-3-7-15(8-4-13)20-28-9-2-10-29-20;24-23(25,26)15-10-16(21(32)33)20(29-11-15)31-22-30-17(18(34-22)13-4-5-13)12-2-6-14(7-3-12)19-27-8-1-9-28-19;;/h2-4,7-12,14H,5-6H2,1H3,(H,30,31,32);1-3,6-11,13H,4-5H2,(H,32,33)(H,29,30,31);;1H2/q;;+1;/p-1.

What are the key properties of lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide?

lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide has a molecular weight of 1004.92 g/mol, XLogP of 8.92, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-pyrimidin-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide is sourced from PubChem (CID 167691303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).