4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C79H68F3N9O8 — CID 157298387

IUPAC4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)Cc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CCC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CCC(O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O4.2C26H22FN3O2/c1-3-27(34,15-35-2)25-24(16-4-6-17(7-5-16)26(32)33)21-13-22-18(14-29-30-22)12-23(21)31(25)20-10-8-19(28)9-11-20;1-15(2)11-24-25(16-3-5-17(6-4-16)26(31)32)21-13-22-18(14-28-29-22)12-23(21)30(24)20-9-7-19(27)8-10-20;1-3-15(2)25-24(16-4-6-17(7-5-16)26(31)32)21-13-22-18(14-28-29-22)12-23(21)30(25)20-10-8-19(27)9-11-20/h4-14,34H,3,15H2,1-2H3,(H,29,30)(H,32,33);3-10,12-15H,11H2,1-2H3,(H,28,29)(H,31,32);4-15H,3H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyBBPKLGZFWNFCFC-UHFFFAOYSA-N
MW1328.46 g/mol
LogP17.99
Rot. Bonds17

About 4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 157298387) has the molecular formula C79H68F3N9O8 and a molecular weight of 1328.46 g/mol. Its IUPAC name is 4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID157298387
Molecular FormulaC79H68F3N9O8
Molecular Weight1328.46 g/mol
Exact Mass1327.51
IUPAC Name4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)Cc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CCC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CCC(O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H24FN3O4.2C26H22FN3O2/c1-3-27(34,15-35-2)25-24(16-4-6-17(7-5-16)26(32)33)21-13-22-18(14-29-30-22)12-23(21)31(25)20-10-8-19(28)9-11-20;1-15(2)11-24-25(16-3-5-17(6-4-16)26(31)32)21-13-22-18(14-28-29-22)12-23(21)30(24)20-9-7-19(27)8-10-20;1-3-15(2)25-24(16-4-6-17(7-5-16)26(31)32)21-13-22-18(14-28-29-22)12-23(21)30(25)20-10-8-19(27)9-11-20/h4-14,34H,3,15H2,1-2H3,(H,29,30)(H,32,33);3-10,12-15H,11H2,1-2H3,(H,28,29)(H,31,32);4-15H,3H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyBBPKLGZFWNFCFC-UHFFFAOYSA-N
XLogP17.99
TPSA242.19 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001328.46
LogP ≤ 517.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 157298387) is 4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)Cc1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CCC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.CCC(O)(COC)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is BBPKLGZFWNFCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4.2C26H22FN3O2/c1-3-27(34,15-35-2)25-24(16-4-6-17(7-5-16)26(32)33)21-13-22-18(14-29-30-22)12-23(21)31(25)20-10-8-19(28)9-11-20;1-15(2)11-24-25(16-3-5-17(6-4-16)26(31)32)21-13-22-18(14-28-29-22)12-23(21)30(24)20-9-7-19(27)8-10-20;1-3-15(2)25-24(16-4-6-17(7-5-16)26(31)32)21-13-22-18(14-28-29-22)12-23(21)30(25)20-10-8-19(27)9-11-20/h4-14,34H,3,15H2,1-2H3,(H,29,30)(H,32,33);3-10,12-15H,11H2,1-2H3,(H,28,29)(H,31,32);4-15H,3H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 1328.46 g/mol, XLogP of 17.99, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butan-2-yl-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-hydroxy-1-methoxybutan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(2-methylpropyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 157298387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).