(2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate

C21H33F3N6O11 — CID 127263217

About (2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate

(2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate (PubChem CID 127263217) has the molecular formula C21H33F3N6O11 and a molecular weight of 602.52 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate.

Molecular Properties

• Compound Name: (2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate
• PubChem CID: 127263217
• Molecular Formula: C21H33F3N6O11
• Molecular Weight: 602.52 g/mol
• Exact Mass: 602.22
• IUPAC Name: (2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate
• SMILES: CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.O.O.O.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C17H19F3N6O.C4H6O6.4H2O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15;5-1(3(7)8)2(6)4(9)10;;;;/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27);1-2,5-6H,(H,7,8)(H,9,10);4*1H2/t10-,11+;1-,2-;;;;/m11..../s1
• InChIKey: LATZVDXOTDYECD-ARKNDKGZSA-N
• XLogP: -2.51
• TPSA: 319.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.52
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate?

The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate (CID 127263217) is (2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate.

What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate?

The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate is CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12.O.O.O.O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate?

The InChIKey is LATZVDXOTDYECD-ARKNDKGZSA-N. The full InChI is InChI=1S/C17H19F3N6O.C4H6O6.4H2O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15;5-1(3(7)8)2(6)4(9)10;;;;/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27);1-2,5-6H,(H,7,8)(H,9,10);4*1H2/t10-,11+;1-,2-;;;;/m11..../s1.

What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate?

(2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate has a molecular weight of 602.52 g/mol, XLogP of -2.51, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2,3-dihydroxybutanedioic acid;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;tetrahydrate is sourced from PubChem (CID 127263217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).