(2R)-1-[2-[5-amino-3-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

C60H89ClF11N27O5 — CID 159138545

About (2R)-1-[2-[5-amino-3-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-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-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 159138545) has the molecular formula C60H89ClF11N27O5 and a molecular weight of 1512.99 g/mol. Its IUPAC name is (2R)-1-[2-[5-amino-3-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-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-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 159138545
• Molecular Formula: C60H89ClF11N27O5
• Molecular Weight: 1512.99 g/mol
• Exact Mass: 1511.71
• IUPAC Name: (2R)-1-[2-[5-amino-3-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-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(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)n2)c(C)c1.COc1ccc(Nc2nc(N)n(-c3nccc(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n3)n2)cc1.Nc1nc(Nc2ccccc2Cl)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]
• InChI: InChI=1S/C21H23F4N9O2.C20H24F3N9O2.C19H18ClF4N9O.12H2/c1-11-8-12(36-2)5-6-14(11)29-19-31-18(26)34(32-19)20-27-9-13(22)16(30-20)33-7-3-4-15(33)17(35)28-10-21(23,24)25;1-11(2)15(16(33)26-10-20(21,22)23)28-14-8-9-25-19(29-14)32-17(24)30-18(31-32)27-12-4-6-13(34-3)7-5-12;20-10-4-1-2-5-12(10)28-17-30-16(25)33(31-17)18-26-8-11(21)14(29-18)32-7-3-6-13(32)15(34)27-9-19(22,23)24;;;;;;;;;;;;/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,28,35)(H3,26,29,31,32);4-9,11,15H,10H2,1-3H3,(H,26,33)(H,25,28,29)(H3,24,27,30,31);1-2,4-5,8,13H,3,6-7,9H2,(H,27,34)(H3,25,28,30,31);12*1H/t2*15-;13-;;;;;;;;;;;;/m111............/s1
• InChIKey: KHURDYDHXWZBSI-SZZYRBNZSA-N
• XLogP: 10.77
• TPSA: 407.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1512.99
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[5-amino-3-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-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-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 159138545) is (2R)-1-[2-[5-amino-3-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-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-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-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-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-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(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)n2)c(C)c1.COc1ccc(Nc2nc(N)n(-c3nccc(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n3)n2)cc1.Nc1nc(Nc2ccccc2Cl)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].

What is the InChIKey of (2R)-1-[2-[5-amino-3-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The InChIKey is KHURDYDHXWZBSI-SZZYRBNZSA-N. The full InChI is InChI=1S/C21H23F4N9O2.C20H24F3N9O2.C19H18ClF4N9O.12H2/c1-11-8-12(36-2)5-6-14(11)29-19-31-18(26)34(32-19)20-27-9-13(22)16(30-20)33-7-3-4-15(33)17(35)28-10-21(23,24)25;1-11(2)15(16(33)26-10-20(21,22)23)28-14-8-9-25-19(29-14)32-17(24)30-18(31-32)27-12-4-6-13(34-3)7-5-12;20-10-4-1-2-5-12(10)28-17-30-16(25)33(31-17)18-26-8-11(21)14(29-18)32-7-3-6-13(32)15(34)27-9-19(22,23)24;;;;;;;;;;;;/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,28,35)(H3,26,29,31,32);4-9,11,15H,10H2,1-3H3,(H,26,33)(H,25,28,29)(H3,24,27,30,31);1-2,4-5,8,13H,3,6-7,9H2,(H,27,34)(H3,25,28,30,31);12*1H/t2*15-;13-;;;;;;;;;;;;/m111............/s1.

What are the key properties of (2R)-1-[2-[5-amino-3-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-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-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-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 1512.99 g/mol, XLogP of 10.77, 22 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[5-amino-3-(2-chloroanilino)-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]pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-[5-amino-3-(4-methoxy-2-methylanilino)-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 159138545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).