(2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

C58H90F11N27O5 — CID 159892956

About (2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

(2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (PubChem CID 159892956) has the molecular formula C58H90F11N27O5 and a molecular weight of 1454.52 g/mol. Its IUPAC name is (2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
• PubChem CID: 159892956
• Molecular Formula: C58H90F11N27O5
• Molecular Weight: 1454.52 g/mol
• Exact Mass: 1453.74
• IUPAC Name: (2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
• SMILES: COc1ccc(Nc2nc(N)n(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)n2)cc1.COc1ccc(Nc2nc(N)n(-c3nccc(NC(C)(C)C(=O)NCC(F)(F)F)n3)n2)cc1.Nc1nc(Nc2ccc(F)cc2)nn1-c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)ncn1.[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/C20H21F4N9O2.C19H19F4N9O.C19H22F3N9O2.14H2/c1-35-12-6-4-11(5-7-12)28-18-30-17(25)33(31-18)19-26-9-13(21)15(29-19)32-8-2-3-14(32)16(34)27-10-20(22,23)24;20-11-3-5-12(6-4-11)28-18-29-17(24)32(30-18)15-8-14(26-10-27-15)31-7-1-2-13(31)16(33)25-9-19(21,22)23;1-18(2,14(32)25-10-19(20,21)22)29-13-8-9-24-17(27-13)31-15(23)28-16(30-31)26-11-4-6-12(33-3)7-5-11;;;;;;;;;;;;;;/h4-7,9,14H,2-3,8,10H2,1H3,(H,27,34)(H3,25,28,30,31);3-6,8,10,13H,1-2,7,9H2,(H,25,33)(H3,24,28,29,30);4-9H,10H2,1-3H3,(H,25,32)(H,24,27,29)(H3,23,26,28,30);14*1H/t14-;13-;;;;;;;;;;;;;;;/m11.............../s1
• InChIKey: NUZJAQQXINWAKY-RKAZXLALSA-N
• XLogP: 10.05
• TPSA: 407.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1454.52
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The IUPAC name of (2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (CID 159892956) is (2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

What is the SMILES notation for (2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The canonical SMILES for (2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is COc1ccc(Nc2nc(N)n(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)n2)cc1.COc1ccc(Nc2nc(N)n(-c3nccc(NC(C)(C)C(=O)NCC(F)(F)F)n3)n2)cc1.Nc1nc(Nc2ccc(F)cc2)nn1-c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)ncn1.[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-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The InChIKey is NUZJAQQXINWAKY-RKAZXLALSA-N. The full InChI is InChI=1S/C20H21F4N9O2.C19H19F4N9O.C19H22F3N9O2.14H2/c1-35-12-6-4-11(5-7-12)28-18-30-17(25)33(31-18)19-26-9-13(21)15(29-19)32-8-2-3-14(32)16(34)27-10-20(22,23)24;20-11-3-5-12(6-4-11)28-18-29-17(24)32(30-18)15-8-14(26-10-27-15)31-7-1-2-13(31)16(33)25-9-19(21,22)23;1-18(2,14(32)25-10-19(20,21)22)29-13-8-9-24-17(27-13)31-15(23)28-16(30-31)26-11-4-6-12(33-3)7-5-11;;;;;;;;;;;;;;/h4-7,9,14H,2-3,8,10H2,1H3,(H,27,34)(H3,25,28,30,31);3-6,8,10,13H,1-2,7,9H2,(H,25,33)(H3,24,28,29,30);4-9H,10H2,1-3H3,(H,25,32)(H,24,27,29)(H3,23,26,28,30);14*1H/t14-;13-;;;;;;;;;;;;;;;/m11.............../s1.

What are the key properties of (2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

(2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen has a molecular weight of 1454.52 g/mol, XLogP of 10.05, 21 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 159892956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).