1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen

C56H88F12N28O4 — CID 160780166

About 1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen

1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen (PubChem CID 160780166) has the molecular formula C56H88F12N28O4 and a molecular weight of 1445.49 g/mol. Its IUPAC name is 1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen
• PubChem CID: 160780166
• Molecular Formula: C56H88F12N28O4
• Molecular Weight: 1445.49 g/mol
• Exact Mass: 1444.74
• IUPAC Name: 1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen
• SMILES: COc1ccc(Nc2nc(N)n(-c3ncc(F)c(NCC(=O)CCC(F)(F)F)n3)n2)cc1.Nc1ccc(Nc2nc(N)n(-c3ncc(F)c(N4CCCC4C(=O)NCC(F)(F)F)n3)n2)cc1.Nc1cccc(Nc2nc(N)n(-c3ncc(F)c(N4CCCC4C(=O)NCC(F)(F)F)n3)n2)c1.[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/2C19H20F4N10O.C18H18F4N8O2.15H2/c20-12-8-26-18(33-16(25)30-17(31-33)28-11-4-1-3-10(24)7-11)29-14(12)32-6-2-5-13(32)15(34)27-9-19(21,22)23;20-12-8-26-18(33-16(25)30-17(31-33)28-11-5-3-10(24)4-6-11)29-14(12)32-7-1-2-13(32)15(34)27-9-19(21,22)23;1-32-12-4-2-10(3-5-12)26-16-28-15(23)30(29-16)17-25-9-13(19)14(27-17)24-8-11(31)6-7-18(20,21)22;;;;;;;;;;;;;;;/h1,3-4,7-8,13H,2,5-6,9,24H2,(H,27,34)(H3,25,28,30,31);3-6,8,13H,1-2,7,9,24H2,(H,27,34)(H3,25,28,30,31);2-5,9H,6-8H2,1H3,(H,24,25,27)(H3,23,26,28,29);15*1H
• InChIKey: SALWRIDUNNCKDC-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 438.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1445.49
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen?

The IUPAC name of 1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen (CID 160780166) is 1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen.

What is the SMILES notation for 1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen?

The canonical SMILES for 1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen is COc1ccc(Nc2nc(N)n(-c3ncc(F)c(NCC(=O)CCC(F)(F)F)n3)n2)cc1.Nc1ccc(Nc2nc(N)n(-c3ncc(F)c(N4CCCC4C(=O)NCC(F)(F)F)n3)n2)cc1.Nc1cccc(Nc2nc(N)n(-c3ncc(F)c(N4CCCC4C(=O)NCC(F)(F)F)n3)n2)c1.[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 1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen?

The InChIKey is SALWRIDUNNCKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20F4N10O.C18H18F4N8O2.15H2/c20-12-8-26-18(33-16(25)30-17(31-33)28-11-4-1-3-10(24)7-11)29-14(12)32-6-2-5-13(32)15(34)27-9-19(21,22)23;20-12-8-26-18(33-16(25)30-17(31-33)28-11-5-3-10(24)4-6-11)29-14(12)32-7-1-2-13(32)15(34)27-9-19(21,22)23;1-32-12-4-2-10(3-5-12)26-16-28-15(23)30(29-16)17-25-9-13(19)14(27-17)24-8-11(31)6-7-18(20,21)22;;;;;;;;;;;;;;;/h1,3-4,7-8,13H,2,5-6,9,24H2,(H,27,34)(H3,25,28,30,31);3-6,8,13H,1-2,7,9,24H2,(H,27,34)(H3,25,28,30,31);2-5,9H,6-8H2,1H3,(H,24,25,27)(H3,23,26,28,29);15*1H.

What are the key properties of 1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen?

1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen has a molecular weight of 1445.49 g/mol, XLogP of 10.05, 21 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-amino-3-(3-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[2-[5-amino-3-(4-aminoanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;1-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]amino]-5,5,5-trifluoropentan-2-one;molecular hydrogen is sourced from PubChem (CID 160780166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).