(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid

C82H68F3N11O12 — CID 157253385

About (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid

(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid (PubChem CID 157253385) has the molecular formula C82H68F3N11O12 and a molecular weight of 1456.50 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid
• PubChem CID: 157253385
• Molecular Formula: C82H68F3N11O12
• Molecular Weight: 1456.50 g/mol
• Exact Mass: 1455.50
• IUPAC Name: (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid
• SMILES: CC(C)c1c(-c2cc(C(=O)O)c3cc[nH]c3c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)c1c(-c2cc(C(=O)O)ccn2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C31H28FN3O8.C27H21FN4O2.C24H19FN4O2/c1-14(2)24-23(20-12-21-17(13-33-34-21)11-22(20)35(24)19-9-7-18(32)8-10-19)15-3-5-16(6-4-15)30(41)43-31-27(38)25(36)26(37)28(42-31)29(39)40;1-14(2)26-25(15-9-20(27(33)34)19-7-8-29-23(19)10-15)21-12-22-16(13-30-31-22)11-24(21)32(26)18-5-3-17(28)4-6-18;1-13(2)23-22(20-9-14(24(30)31)7-8-26-20)18-11-19-15(12-27-28-19)10-21(18)29(23)17-5-3-16(25)4-6-17/h3-14,25-28,31,36-38H,1-2H3,(H,33,34)(H,39,40);3-14,29H,1-2H3,(H,30,31)(H,33,34);3-13H,1-2H3,(H,27,28)(H,30,31)/t25-,26-,27+,28-,31?;;/m0../s1
• InChIKey: AWPCGQVBPSJFLF-YKGSNPOTSA-N
• XLogP: 15.63
• TPSA: 337.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1456.50
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid (CID 157253385) is (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid is CC(C)c1c(-c2cc(C(=O)O)c3cc[nH]c3c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)c1c(-c2cc(C(=O)O)ccn2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.

What is the InChIKey of (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid?

The InChIKey is AWPCGQVBPSJFLF-YKGSNPOTSA-N. The full InChI is InChI=1S/C31H28FN3O8.C27H21FN4O2.C24H19FN4O2/c1-14(2)24-23(20-12-21-17(13-33-34-21)11-22(20)35(24)19-9-7-18(32)8-10-19)15-3-5-16(6-4-15)30(41)43-31-27(38)25(36)26(37)28(42-31)29(39)40;1-14(2)26-25(15-9-20(27(33)34)19-7-8-29-23(19)10-15)21-12-22-16(13-30-31-22)11-24(21)32(26)18-5-3-17(28)4-6-18;1-13(2)23-22(20-9-14(24(30)31)7-8-26-20)18-11-19-15(12-27-28-19)10-21(18)29(23)17-5-3-16(25)4-6-17/h3-14,25-28,31,36-38H,1-2H3,(H,33,34)(H,39,40);3-14,29H,1-2H3,(H,30,31)(H,33,34);3-13H,1-2H3,(H,27,28)(H,30,31)/t25-,26-,27+,28-,31?;;/m0../s1.

What are the key properties of (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid?

(2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid has a molecular weight of 1456.50 g/mol, XLogP of 15.63, 14 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid;2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 157253385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).