(2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

C56H83F14N27O4 — CID 158863452

About (2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen

(2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (PubChem CID 158863452) has the molecular formula C56H83F14N27O4 and a molecular weight of 1464.44 g/mol. Its IUPAC name is (2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
• PubChem CID: 158863452
• Molecular Formula: C56H83F14N27O4
• Molecular Weight: 1464.44 g/mol
• Exact Mass: 1463.69
• IUPAC Name: (2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
• SMILES: COc1ccc(Nc2nc(N)n(-c3ncc(F)c(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n3)n2)cc1.C[C@H](Nc1nc(-n2nc(Nc3ccc(F)cc3)nc2N)ncc1F)C(=O)NCC(F)(F)F.Nc1nc(Nc2ccc(F)cc2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H23F4N9O2.C19H18F5N9O.C17H16F5N9O.13H2/c1-10(2)14(16(34)27-9-20(22,23)24)29-15-13(21)8-26-19(30-15)33-17(25)31-18(32-33)28-11-4-6-12(35-3)7-5-11;20-10-3-5-11(6-4-10)28-17-30-16(25)33(31-17)18-26-8-12(21)14(29-18)32-7-1-2-13(32)15(34)27-9-19(22,23)24;1-8(13(32)25-7-17(20,21)22)26-12-11(19)6-24-16(28-12)31-14(23)29-15(30-31)27-10-4-2-9(18)3-5-10;;;;;;;;;;;;;/h4-8,10,14H,9H2,1-3H3,(H,27,34)(H,26,29,30)(H3,25,28,31,32);3-6,8,13H,1-2,7,9H2,(H,27,34)(H3,25,28,30,31);2-6,8H,7H2,1H3,(H,25,32)(H,24,26,28)(H3,23,27,29,30);13*1H/t14-;13-;8-;;;;;;;;;;;;;/m110............./s1
• InChIKey: JAXXALPTIUIVHE-HYZGAKHNSA-N
• XLogP: 10.29
• TPSA: 407.45 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1464.44
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

The IUPAC name of (2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen (CID 158863452) is (2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen.

What is the SMILES notation for (2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

The canonical SMILES for (2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is COc1ccc(Nc2nc(N)n(-c3ncc(F)c(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n3)n2)cc1.C[C@H](Nc1nc(-n2nc(Nc3ccc(F)cc3)nc2N)ncc1F)C(=O)NCC(F)(F)F.Nc1nc(Nc2ccc(F)cc2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

The InChIKey is JAXXALPTIUIVHE-HYZGAKHNSA-N. The full InChI is InChI=1S/C20H23F4N9O2.C19H18F5N9O.C17H16F5N9O.13H2/c1-10(2)14(16(34)27-9-20(22,23)24)29-15-13(21)8-26-19(30-15)33-17(25)31-18(32-33)28-11-4-6-12(35-3)7-5-11;20-10-3-5-11(6-4-10)28-17-30-16(25)33(31-17)18-26-8-12(21)14(29-18)32-7-1-2-13(32)15(34)27-9-19(22,23)24;1-8(13(32)25-7-17(20,21)22)26-12-11(19)6-24-16(28-12)31-14(23)29-15(30-31)27-10-4-2-9(18)3-5-10;;;;;;;;;;;;;/h4-8,10,14H,9H2,1-3H3,(H,27,34)(H,26,29,30)(H3,25,28,31,32);3-6,8,13H,1-2,7,9H2,(H,27,34)(H3,25,28,30,31);2-6,8H,7H2,1H3,(H,25,32)(H,24,26,28)(H3,23,27,29,30);13*1H/t14-;13-;8-;;;;;;;;;;;;;/m110............./s1.

What are the key properties of (2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen?

(2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen has a molecular weight of 1464.44 g/mol, XLogP of 10.29, 22 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen is sourced from PubChem (CID 158863452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).