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

C69H68F3N9O12 — CID 158022855

About 2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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 158022855) has the molecular formula C69H68F3N9O12 and a molecular weight of 1278.38 g/mol. Its IUPAC name is 2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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: 158022855
• Molecular Formula: C69H68F3N9O12
• Molecular Weight: 1278.38 g/mol
• Exact Mass: 1277.53
• IUPAC Name: 2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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)OC2O[C@@H](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
• InChI: InChI=1S/C27H28FN3O8.2C21H20FN3O2/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;2*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);2*3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27)/t22-,23-,24+,25-,27?;;/m1../s1/i;7D2,8D2;8D2
• InChIKey: FGGKXLGHPFVQHY-LMEHUSQMSA-N
• XLogP: 11.71
• TPSA: 308.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1278.38
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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 158022855) is 2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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)OC2O[C@@H](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.

What is the InChIKey of 2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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 FGGKXLGHPFVQHY-LMEHUSQMSA-N. The full InChI is InChI=1S/C27H28FN3O8.2C21H20FN3O2/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;2*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);2*3-6,9-12H,7-8H2,1-2H3,(H,23,24)(H,26,27)/t22-,23-,24+,25-,27?;;/m1../s1/i;7D2,8D2;8D2.

What are the key properties of 2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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 1278.38 g/mol, XLogP of 11.71, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dideuterio-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid;(2R,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 158022855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).