3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

C70H78F15N23O6S — CID 158757397

About 3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 158757397) has the molecular formula C70H78F15N23O6S and a molecular weight of 1654.59 g/mol. Its IUPAC name is 3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 158757397
• Molecular Formula: C70H78F15N23O6S
• Molecular Weight: 1654.59 g/mol
• Exact Mass: 1653.60
• IUPAC Name: 3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• SMILES: C=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c(=O)c(N)c2)ncc1F.CC(C)(Nc1nc(-c2ccc3ncsc3c2)ncc1F)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1nc(-c2c[nH]c(=O)c(N)c2)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2c[nH]c(C(=O)N3CC=CC3)c2)n1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H21F3N6O2.C17H18F4N6O.C17H15F4N5OS.C16H18F4N6O2.3H2/c21-20(22,23)12-26-18(30)15-4-3-9-29(15)16-5-6-24-17(27-16)13-10-14(25-11-13)19(31)28-7-1-2-8-28;1-9(25-8-17(19,20)21)13-3-2-4-27(13)15-11(18)7-23-14(26-15)10-5-12(22)16(28)24-6-10;1-16(2,15(27)23-7-17(19,20)21)26-14-10(18)6-22-13(25-14)9-3-4-11-12(5-9)28-8-24-11;1-7(2)11(15(28)24-6-16(18,19)20)25-13-9(17)5-22-12(26-13)8-3-10(21)14(27)23-4-8;;;/h1-2,5-6,10-11,15,25H,3-4,7-9,12H2,(H,26,30);5-7,13,25H,1-4,8,22H2,(H,24,28);3-6,8H,7H2,1-2H3,(H,23,27)(H,22,25,26);3-5,7,11H,6,21H2,1-2H3,(H,23,27)(H,24,28)(H,22,25,26);3*1H/t15-;13-;;11-;;;/m11.1.../s1
• InChIKey: IOFXNHQKDCLFFW-ZZFZBKSWSA-N
• XLogP: 10.49
• TPSA: 399.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1654.59
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The IUPAC name of 3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 158757397) is 3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for 3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The canonical SMILES for 3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is C=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2c[nH]c(=O)c(N)c2)ncc1F.CC(C)(Nc1nc(-c2ccc3ncsc3c2)ncc1F)C(=O)NCC(F)(F)F.CC(C)[C@@H](Nc1nc(-c2c[nH]c(=O)c(N)c2)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2c[nH]c(C(=O)N3CC=CC3)c2)n1.[H][H].[H][H].[H][H].

What is the InChIKey of 3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The InChIKey is IOFXNHQKDCLFFW-ZZFZBKSWSA-N. The full InChI is InChI=1S/C20H21F3N6O2.C17H18F4N6O.C17H15F4N5OS.C16H18F4N6O2.3H2/c21-20(22,23)12-26-18(30)15-4-3-9-29(15)16-5-6-24-17(27-16)13-10-14(25-11-13)19(31)28-7-1-2-8-28;1-9(25-8-17(19,20)21)13-3-2-4-27(13)15-11(18)7-23-14(26-15)10-5-12(22)16(28)24-6-10;1-16(2,15(27)23-7-17(19,20)21)26-14-10(18)6-22-13(25-14)9-3-4-11-12(5-9)28-8-24-11;1-7(2)11(15(28)24-6-16(18,19)20)25-13-9(17)5-22-12(26-13)8-3-10(21)14(27)23-4-8;;;/h1-2,5-6,10-11,15,25H,3-4,7-9,12H2,(H,26,30);5-7,13,25H,1-4,8,22H2,(H,24,28);3-6,8H,7H2,1-2H3,(H,23,27)(H,22,25,26);3-5,7,11H,6,21H2,1-2H3,(H,23,27)(H,24,28)(H,22,25,26);3*1H/t15-;13-;;11-;;;/m11.1.../s1.

What are the key properties of 3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 1654.59 g/mol, XLogP of 10.49, 21 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[5-fluoro-4-[(2R)-2-[1-(2,2,2-trifluoroethylamino)ethenyl]pyrrolidin-1-yl]pyrimidin-2-yl]-1H-pyridin-2-one;(2R)-2-[[2-(5-amino-6-oxo-1H-pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-[5-(2,5-dihydropyrrole-1-carbonyl)-1H-pyrrol-3-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 158757397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).