(2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

C66H104F12N28O5 — CID 158718900

About (2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

(2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 158718900) has the molecular formula C66H104F12N28O5 and a molecular weight of 1597.72 g/mol. Its IUPAC name is (2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 158718900
• Molecular Formula: C66H104F12N28O5
• Molecular Weight: 1597.72 g/mol
• Exact Mass: 1596.86
• IUPAC Name: (2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• SMILES: COc1ccc(Nc2nc(N)n(-c3ncc(F)c(NCCC(=O)NCC(F)(F)F)n3)n2)cc1.Nc1nc(Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.Nc1nc(Nc2ccccc2)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].[H][H].[H][H]
• InChI: InChI=1S/C29H36F4N10O2.C19H19F4N9O.C18H19F4N9O2.15H2/c30-22-16-35-28(38-24(22)42-11-1-2-23(42)25(44)36-17-29(31,32)33)43-26(34)39-27(40-43)37-20-7-3-18(4-8-20)19-5-9-21(10-6-19)41-12-14-45-15-13-41;20-12-9-25-18(32-16(24)29-17(30-32)27-11-5-2-1-3-6-11)28-14(12)31-8-4-7-13(31)15(33)26-10-19(21,22)23;1-33-11-4-2-10(3-5-11)27-16-29-15(23)31(30-16)17-25-8-12(19)14(28-17)24-7-6-13(32)26-9-18(20,21)22;;;;;;;;;;;;;;;/h3-4,7-8,16,19,21,23H,1-2,5-6,9-15,17H2,(H,36,44)(H3,34,37,39,40);1-3,5-6,9,13H,4,7-8,10H2,(H,26,33)(H3,24,27,29,30);2-5,8H,6-7,9H2,1H3,(H,26,32)(H,24,25,28)(H3,23,27,29,30);15*1H/t19?,21?,23-;13-;;;;;;;;;;;;;;;;/m11................/s1
• InChIKey: IJQWKDCNZCJCTH-HLECPECCSA-N
• XLogP: 11.40
• TPSA: 411.13 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1597.72
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 158718900) is (2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

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

The canonical SMILES for (2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is COc1ccc(Nc2nc(N)n(-c3ncc(F)c(NCCC(=O)NCC(F)(F)F)n3)n2)cc1.Nc1nc(Nc2ccc(C3CCC(N4CCOCC4)CC3)cc2)nn1-c1ncc(F)c(N2CCC[C@@H]2C(=O)NCC(F)(F)F)n1.Nc1nc(Nc2ccccc2)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].[H][H].[H][H].

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

The InChIKey is IJQWKDCNZCJCTH-HLECPECCSA-N. The full InChI is InChI=1S/C29H36F4N10O2.C19H19F4N9O.C18H19F4N9O2.15H2/c30-22-16-35-28(38-24(22)42-11-1-2-23(42)25(44)36-17-29(31,32)33)43-26(34)39-27(40-43)37-20-7-3-18(4-8-20)19-5-9-21(10-6-19)41-12-14-45-15-13-41;20-12-9-25-18(32-16(24)29-17(30-32)27-11-5-2-1-3-6-11)28-14(12)31-8-4-7-13(31)15(33)26-10-19(21,22)23;1-33-11-4-2-10(3-5-11)27-16-29-15(23)31(30-16)17-25-8-12(19)14(28-17)24-7-6-13(32)26-9-18(20,21)22;;;;;;;;;;;;;;;/h3-4,7-8,16,19,21,23H,1-2,5-6,9-15,17H2,(H,36,44)(H3,34,37,39,40);1-3,5-6,9,13H,4,7-8,10H2,(H,26,33)(H3,24,27,29,30);2-5,8H,6-7,9H2,1H3,(H,26,32)(H,24,25,28)(H3,23,27,29,30);15*1H/t19?,21?,23-;13-;;;;;;;;;;;;;;;;/m11................/s1.

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

(2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 1597.72 g/mol, XLogP of 11.40, 23 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(5-amino-3-anilino-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;3-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 158718900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).