N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

C78H114F14N24O8 — CID 159821384

About N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen

N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (PubChem CID 159821384) has the molecular formula C78H114F14N24O8 and a molecular weight of 1781.90 g/mol. Its IUPAC name is N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
• PubChem CID: 159821384
• Molecular Formula: C78H114F14N24O8
• Molecular Weight: 1781.90 g/mol
• Exact Mass: 1780.90
• IUPAC Name: N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
• SMILES: CC(C)(Nc1ccnc(-c2c[nH]c(C(=O)N3CC=CC3)c2)n1)C(=O)NCC(F)(F)F.CC(C)(Nc1ccnc(-c2c[nH]c(C(=O)N3CCCC3)c2)n1)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1nc(-c2c[nH]c(C(=O)NCc3ccccc3)c2)ncc1F)C(=O)NCC(F)(F)F.CNC(=O)c1cc(-c2ncc(F)c(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n2)c[nH]1.[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/C23H24F4N6O2.C19H23F3N6O2.C19H21F3N6O2.C17H20F4N6O2.13H2/c1-13(2)18(22(35)31-12-23(25,26)27)32-20-16(24)11-29-19(33-20)15-8-17(28-10-15)21(34)30-9-14-6-4-3-5-7-14;2*1-18(2,17(30)25-11-19(20,21)22)27-14-5-6-23-15(26-14)12-9-13(24-10-12)16(29)28-7-3-4-8-28;1-8(2)12(16(29)25-7-17(19,20)21)26-14-10(18)6-24-13(27-14)9-4-11(23-5-9)15(28)22-3;;;;;;;;;;;;;/h3-8,10-11,13,18,28H,9,12H2,1-2H3,(H,30,34)(H,31,35)(H,29,32,33);5-6,9-10,24H,3-4,7-8,11H2,1-2H3,(H,25,30)(H,23,26,27);3-6,9-10,24H,7-8,11H2,1-2H3,(H,25,30)(H,23,26,27);4-6,8,12,23H,7H2,1-3H3,(H,22,28)(H,25,29)(H,24,26,27);13*1H/t18-;;;12-;;;;;;;;;;;;;/m1..1............./s1
• InChIKey: NMHACLLDKZDTPO-FLXSOBIVSA-N
• XLogP: 13.87
• TPSA: 429.62 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.90
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The IUPAC name of N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen (CID 159821384) is N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen.

What is the SMILES notation for N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The canonical SMILES for N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is CC(C)(Nc1ccnc(-c2c[nH]c(C(=O)N3CC=CC3)c2)n1)C(=O)NCC(F)(F)F.CC(C)(Nc1ccnc(-c2c[nH]c(C(=O)N3CCCC3)c2)n1)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1nc(-c2c[nH]c(C(=O)NCc3ccccc3)c2)ncc1F)C(=O)NCC(F)(F)F.CNC(=O)c1cc(-c2ncc(F)c(N[C@@H](C(=O)NCC(F)(F)F)C(C)C)n2)c[nH]1.[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 N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

The InChIKey is NMHACLLDKZDTPO-FLXSOBIVSA-N. The full InChI is InChI=1S/C23H24F4N6O2.C19H23F3N6O2.C19H21F3N6O2.C17H20F4N6O2.13H2/c1-13(2)18(22(35)31-12-23(25,26)27)32-20-16(24)11-29-19(33-20)15-8-17(28-10-15)21(34)30-9-14-6-4-3-5-7-14;2*1-18(2,17(30)25-11-19(20,21)22)27-14-5-6-23-15(26-14)12-9-13(24-10-12)16(29)28-7-3-4-8-28;1-8(2)12(16(29)25-7-17(19,20)21)26-14-10(18)6-24-13(27-14)9-4-11(23-5-9)15(28)22-3;;;;;;;;;;;;;/h3-8,10-11,13,18,28H,9,12H2,1-2H3,(H,30,34)(H,31,35)(H,29,32,33);5-6,9-10,24H,3-4,7-8,11H2,1-2H3,(H,25,30)(H,23,26,27);3-6,9-10,24H,7-8,11H2,1-2H3,(H,25,30)(H,23,26,27);4-6,8,12,23H,7H2,1-3H3,(H,22,28)(H,25,29)(H,24,26,27);13*1H/t18-;;;12-;;;;;;;;;;;;;/m1..1............./s1.

What are the key properties of N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen?

N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen has a molecular weight of 1781.90 g/mol, XLogP of 13.87, 28 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;2-[[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;4-[5-fluoro-4-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrole-2-carboxamide;2-methyl-2-[[2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen is sourced from PubChem (CID 159821384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).