4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C82H65F2N15O7 — CID 158230599

IUPAC4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C#N)c1.COc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccn1.Cc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ncc1F
InChIInChI=1S/C28H20FN5O2.C27H22FN5O2.C27H23N5O3/c1-28(2,9-10-30)26-25(16-3-5-17(6-4-16)27(35)36)21-13-23-19(15-32-33-23)12-24(21)34(26)20-7-8-22(29)18(11-20)14-31;1-15-10-23(30-14-20(15)28)33-22-11-18-13-31-32-21(18)12-19(22)24(25(33)27(2,3)8-9-29)16-4-6-17(7-5-16)26(34)35;1-27(2,9-10-28)25-24(16-4-6-17(7-5-16)26(33)34)20-14-21-18(15-30-31-21)12-22(20)32(25)19-8-11-29-23(13-19)35-3/h3-8,11-13,15H,9H2,1-2H3,(H,32,33)(H,35,36);4-7,10-14H,8H2,1-3H3,(H,31,32)(H,34,35);4-8,11-15H,9H2,1-3H3,(H,30,31)(H,33,34)
InChIKeyGEIIJBRHGUSDBO-UHFFFAOYSA-N
MW1410.52 g/mol
LogP17.45
Rot. Bonds16

About 4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 158230599) has the molecular formula C82H65F2N15O7 and a molecular weight of 1410.52 g/mol. Its IUPAC name is 4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID158230599
Molecular FormulaC82H65F2N15O7
Molecular Weight1410.52 g/mol
Exact Mass1409.52
IUPAC Name4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C#N)c1.COc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccn1.Cc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ncc1F
InChIInChI=1S/C28H20FN5O2.C27H22FN5O2.C27H23N5O3/c1-28(2,9-10-30)26-25(16-3-5-17(6-4-16)27(35)36)21-13-23-19(15-32-33-23)12-24(21)34(26)20-7-8-22(29)18(11-20)14-31;1-15-10-23(30-14-20(15)28)33-22-11-18-13-31-32-21(18)12-19(22)24(25(33)27(2,3)8-9-29)16-4-6-17(7-5-16)26(34)35;1-27(2,9-10-28)25-24(16-4-6-17(7-5-16)26(33)34)20-14-21-18(15-30-31-21)12-22(20)32(25)19-8-11-29-23(13-19)35-3/h3-8,11-13,15H,9H2,1-2H3,(H,32,33)(H,35,36);4-7,10-14H,8H2,1-3H3,(H,31,32)(H,34,35);4-8,11-15H,9H2,1-3H3,(H,30,31)(H,33,34)
InChIKeyGEIIJBRHGUSDBO-UHFFFAOYSA-N
XLogP17.45
TPSA342.90 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001410.52
LogP ≤ 517.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-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-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 158230599) is 4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)(CC#N)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C#N)c1.COc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccn1.Cc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ncc1F.
What is the InChIKey of 4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is GEIIJBRHGUSDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O2.C27H22FN5O2.C27H23N5O3/c1-28(2,9-10-30)26-25(16-3-5-17(6-4-16)27(35)36)21-13-23-19(15-32-33-23)12-24(21)34(26)20-7-8-22(29)18(11-20)14-31;1-15-10-23(30-14-20(15)28)33-22-11-18-13-31-32-21(18)12-19(22)24(25(33)27(2,3)8-9-29)16-4-6-17(7-5-16)26(34)35;1-27(2,9-10-28)25-24(16-4-6-17(7-5-16)26(33)34)20-14-21-18(15-30-31-21)12-22(20)32(25)19-8-11-29-23(13-19)35-3/h3-8,11-13,15H,9H2,1-2H3,(H,32,33)(H,35,36);4-7,10-14H,8H2,1-3H3,(H,31,32)(H,34,35);4-8,11-15H,9H2,1-3H3,(H,30,31)(H,33,34).
What are the key properties of 4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 1410.52 g/mol, XLogP of 17.45, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-cyano-4-fluorophenyl)-6-(1-cyano-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(5-fluoro-4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[6-(1-cyano-2-methylpropan-2-yl)-5-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 158230599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).