(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide

C96H111F6N33O10S2 — CID 157341593

About (2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide

(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide (PubChem CID 157341593) has the molecular formula C96H111F6N33O10S2 and a molecular weight of 2065.29 g/mol. Its IUPAC name is (2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide
• PubChem CID: 157341593
• Molecular Formula: C96H111F6N33O10S2
• Molecular Weight: 2065.29 g/mol
• Exact Mass: 2063.85
• IUPAC Name: (2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)n1nccc1-c1cn2c(n1)-c1cnc(C[C@@H](C)C(N)=O)cc1OCC2.CC(C)n1nccc1-c1cn2c(n1)-c1cnc(NCC(N)=O)cc1OCC2.Cc1nc(-c2cn3c(n2)-c2cnc(N4CCC[C@H]4C(N)=O)cc2OCC3)n(CC(F)(F)F)n1.Cc1nc(NC(=O)N2CC[C@@H](C)[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1.NC(=O)[C@@H]1CCCN1c1cc2c(cn1)-c1nc(-c3ccnn3CC(F)(F)F)cn1CCO2
• InChI: InChI=1S/C20H21F3N8O2.C20H20F3N7O2.C20H24N6O2.C18H21N7O2.C18H25N5O2S2/c1-11-26-19(31(28-11)10-20(21,22)23)13-9-29-5-6-33-15-7-16(25-8-12(15)18(29)27-13)30-4-2-3-14(30)17(24)32;21-20(22,23)11-30-14(3-4-26-30)13-10-28-6-7-32-16-8-17(25-9-12(16)19(28)27-13)29-5-1-2-15(29)18(24)31;1-12(2)26-17(4-5-23-26)16-11-25-6-7-28-18-9-14(8-13(3)19(21)27)22-10-15(18)20(25)24-16;1-11(2)25-14(3-4-22-25)13-10-24-5-6-27-15-7-17(21-9-16(19)26)20-8-12(15)18(24)23-13;1-9-6-7-23(12(9)14(19)24)17(25)22-16-20-10(2)13(27-16)11-8-26-15(21-11)18(3,4)5/h7-9,14H,2-6,10H2,1H3,(H2,24,32);3-4,8-10,15H,1-2,5-7,11H2,(H2,24,31);4-5,9-13H,6-8H2,1-3H3,(H2,21,27);3-4,7-8,10-11H,5-6,9H2,1-2H3,(H2,19,26)(H,20,21);8-9,12H,6-7H2,1-5H3,(H2,19,24)(H,20,22,25)/t14-;15-;13-;;9-,12+/m001.1/s1
• InChIKey: BGLQAZGCEUJRIO-NGSOIJHRSA-N
• XLogP: 11.86
• TPSA: 536.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 21
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2065.29
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide (CID 157341593) is (2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide is CC(C)n1nccc1-c1cn2c(n1)-c1cnc(C[C@@H](C)C(N)=O)cc1OCC2.CC(C)n1nccc1-c1cn2c(n1)-c1cnc(NCC(N)=O)cc1OCC2.Cc1nc(-c2cn3c(n2)-c2cnc(N4CCC[C@H]4C(N)=O)cc2OCC3)n(CC(F)(F)F)n1.Cc1nc(NC(=O)N2CC[C@@H](C)[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1.NC(=O)[C@@H]1CCCN1c1cc2c(cn1)-c1nc(-c3ccnn3CC(F)(F)F)cn1CCO2.

What is the InChIKey of (2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide?

The InChIKey is BGLQAZGCEUJRIO-NGSOIJHRSA-N. The full InChI is InChI=1S/C20H21F3N8O2.C20H20F3N7O2.C20H24N6O2.C18H21N7O2.C18H25N5O2S2/c1-11-26-19(31(28-11)10-20(21,22)23)13-9-29-5-6-33-15-7-16(25-8-12(15)18(29)27-13)30-4-2-3-14(30)17(24)32;21-20(22,23)11-30-14(3-4-26-30)13-10-28-6-7-32-16-8-17(25-9-12(16)19(28)27-13)29-5-1-2-15(29)18(24)31;1-12(2)26-17(4-5-23-26)16-11-25-6-7-28-18-9-14(8-13(3)19(21)27)22-10-15(18)20(25)24-16;1-11(2)25-14(3-4-22-25)13-10-24-5-6-27-15-7-17(21-9-16(19)26)20-8-12(15)18(24)23-13;1-9-6-7-23(12(9)14(19)24)17(25)22-16-20-10(2)13(27-16)11-8-26-15(21-11)18(3,4)5/h7-9,14H,2-6,10H2,1H3,(H2,24,32);3-4,8-10,15H,1-2,5-7,11H2,(H2,24,31);4-5,9-13H,6-8H2,1-3H3,(H2,21,27);3-4,7-8,10-11H,5-6,9H2,1-2H3,(H2,19,26)(H,20,21);8-9,12H,6-7H2,1-5H3,(H2,19,24)(H,20,22,25)/t14-;15-;13-;;9-,12+/m001.1/s1.

What are the key properties of (2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide?

(2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide has a molecular weight of 2065.29 g/mol, XLogP of 11.86, 21 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]-3-methylpyrrolidine-1,2-dicarboxamide;(2R)-2-methyl-3-[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]propanamide;(2S)-1-[4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide;2-[[4-(2-propan-2-ylpyrazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]amino]acetamide;(2S)-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157341593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).