(2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

C92H98F20N28O8S2 — CID 158300123

About (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

(2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 158300123) has the molecular formula C92H98F20N28O8S2 and a molecular weight of 2168.08 g/mol. Its IUPAC name is (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 158300123
• Molecular Formula: C92H98F20N28O8S2
• Molecular Weight: 2168.08 g/mol
• Exact Mass: 2166.72
• IUPAC Name: (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• SMILES: CC(=O)Nc1nc2ccc(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2s1.CCNC(=O)c1cc(-c2ncc(F)c(NC(C)(C)C(=O)NCC(F)(F)F)n2)c[nH]1.COc1ccc(-c2ncc(F)c(N3CCC[C@@H]3C(=O)NCC(F)(F)F)n2)cn1.Nc1nc2ccc(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2s1.O=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2ccc3ncccc3c2)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H18F4N6O2S.C20H17F4N5O.C18H16F4N6OS.C17H20F4N6O2.C17H17F4N5O2.5H2/c1-10(31)27-19-28-13-5-4-11(7-15(13)33-19)16-25-8-12(21)17(29-16)30-6-2-3-14(30)18(32)26-9-20(22,23)24;21-14-10-26-17(13-5-6-15-12(9-13)3-1-7-25-15)28-18(14)29-8-2-4-16(29)19(30)27-11-20(22,23)24;19-10-7-24-14(9-3-4-11-13(6-9)30-17(23)26-11)27-15(10)28-5-1-2-12(28)16(29)25-8-18(20,21)22;1-4-22-14(28)11-5-9(6-23-11)12-24-7-10(18)13(26-12)27-16(2,3)15(29)25-8-17(19,20)21;1-28-13-5-4-10(7-22-13)14-23-8-11(18)15(25-14)26-6-2-3-12(26)16(27)24-9-17(19,20)21;;;;;/h4-5,7-8,14H,2-3,6,9H2,1H3,(H,26,32)(H,27,28,31);1,3,5-7,9-10,16H,2,4,8,11H2,(H,27,30);3-4,6-7,12H,1-2,5,8H2,(H2,23,26)(H,25,29);5-7,23H,4,8H2,1-3H3,(H,22,28)(H,25,29)(H,24,26,27);4-5,7-8,12H,2-3,6,9H2,1H3,(H,24,27);5*1H/t14-;16-;12-;;12-;;;;;/m111.1...../s1
• InChIKey: GMJZJVHJHPKDOA-LGEVCPRXSA-N
• XLogP: 15.89
• TPSA: 460.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2168.08
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The IUPAC name of (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 158300123) is (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The canonical SMILES for (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is CC(=O)Nc1nc2ccc(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2s1.CCNC(=O)c1cc(-c2ncc(F)c(NC(C)(C)C(=O)NCC(F)(F)F)n2)c[nH]1.COc1ccc(-c2ncc(F)c(N3CCC[C@@H]3C(=O)NCC(F)(F)F)n2)cn1.Nc1nc2ccc(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2s1.O=C(NCC(F)(F)F)[C@H]1CCCN1c1nc(-c2ccc3ncccc3c2)ncc1F.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The InChIKey is GMJZJVHJHPKDOA-LGEVCPRXSA-N. The full InChI is InChI=1S/C20H18F4N6O2S.C20H17F4N5O.C18H16F4N6OS.C17H20F4N6O2.C17H17F4N5O2.5H2/c1-10(31)27-19-28-13-5-4-11(7-15(13)33-19)16-25-8-12(21)17(29-16)30-6-2-3-14(30)18(32)26-9-20(22,23)24;21-14-10-26-17(13-5-6-15-12(9-13)3-1-7-25-15)28-18(14)29-8-2-4-16(29)19(30)27-11-20(22,23)24;19-10-7-24-14(9-3-4-11-13(6-9)30-17(23)26-11)27-15(10)28-5-1-2-12(28)16(29)25-8-18(20,21)22;1-4-22-14(28)11-5-9(6-23-11)12-24-7-10(18)13(26-12)27-16(2,3)15(29)25-8-17(19,20)21;1-28-13-5-4-10(7-22-13)14-23-8-11(18)15(25-14)26-6-2-3-12(26)16(27)24-9-17(19,20)21;;;;;/h4-5,7-8,14H,2-3,6,9H2,1H3,(H,26,32)(H,27,28,31);1,3,5-7,9-10,16H,2,4,8,11H2,(H,27,30);3-4,6-7,12H,1-2,5,8H2,(H2,23,26)(H,25,29);5-7,23H,4,8H2,1-3H3,(H,22,28)(H,25,29)(H,24,26,27);4-5,7-8,12H,2-3,6,9H2,1H3,(H,24,27);5*1H/t14-;16-;12-;;12-;;;;;/m111.1...../s1.

What are the key properties of (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

(2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 2168.08 g/mol, XLogP of 15.89, 25 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 158300123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).