2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

C90H88F4N12O14 — CID 159014500

About 2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 159014500) has the molecular formula C90H88F4N12O14 and a molecular weight of 1646.81 g/mol. Its IUPAC name is 2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
• PubChem CID: 159014500
• Molecular Formula: C90H88F4N12O14
• Molecular Weight: 1646.81 g/mol
• Exact Mass: 1645.70
• IUPAC Name: 2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
• SMILES: CC(C)c1c(CCC(=O)OC2OC(C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.[2H]C([2H])(C(=O)O)C([2H])([2H])c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.[2H]C([2H])(Cc1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12)C(=O)O.[2H]c1n[nH]c2cc3c(CC([2H])([2H])C(=O)O)c(C(C)C)n(-c4ccc(F)cc4)c3cc12
• InChI: InChI=1S/C27H28FN3O8.3C21H20FN3O2/c1-12(2)21-16(7-8-20(32)38-27-24(35)22(33)23(34)25(39-27)26(36)37)17-10-18-13(11-29-30-18)9-19(17)31(21)15-5-3-14(28)4-6-15;3*1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15/h3-6,9-12,22-25,27,33-35H,7-8H2,1-2H3,(H,29,30)(H,36,37);3*3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27)/t22-,23-,24+,25?,27?;;;/m1.../s1/i;8D2,11D;7D2,8D2;8D2
• InChIKey: JSXMSLZPDKUVDG-PJDZOHIKSA-N
• XLogP: 16.50
• TPSA: 379.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1646.81
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?

The IUPAC name of 2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 159014500) is 2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

What is the SMILES notation for 2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?

The canonical SMILES for 2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is CC(C)c1c(CCC(=O)OC2OC(C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.[2H]C([2H])(C(=O)O)C([2H])([2H])c1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.[2H]C([2H])(Cc1c(C(C)C)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12)C(=O)O.[2H]c1n[nH]c2cc3c(CC([2H])([2H])C(=O)O)c(C(C)C)n(-c4ccc(F)cc4)c3cc12.

What is the InChIKey of 2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?

The InChIKey is JSXMSLZPDKUVDG-PJDZOHIKSA-N. The full InChI is InChI=1S/C27H28FN3O8.3C21H20FN3O2/c1-12(2)21-16(7-8-20(32)38-27-24(35)22(33)23(34)25(39-27)26(36)37)17-10-18-13(11-29-30-18)9-19(17)31(21)15-5-3-14(28)4-6-15;3*1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15/h3-6,9-12,22-25,27,33-35H,7-8H2,1-2H3,(H,29,30)(H,36,37);3*3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27)/t22-,23-,24+,25?,27?;;;/m1.../s1/i;8D2,11D;7D2,8D2;8D2.

What are the key properties of 2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?

2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 1646.81 g/mol, XLogP of 16.50, 22 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dideuterio-3-[3-deuterio-5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(3R,4R,5S)-6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;2,2,3,3-tetradeuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 159014500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).