4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C28H23FN4O3 — CID 155317969

IUPAC4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C28H23FN4O3/c1-28(2,10-11-30)26-25(16-4-6-17(7-5-16)27(34)35)20-14-22-18(15-31-32-22)12-23(20)33(26)19-8-9-21(29)24(13-19)36-3/h4-9,12-15H,10H2,1-3H3,(H,31,32)(H,34,35)
InChIKeyFLSARRCFKXXCSY-UHFFFAOYSA-N
MW482.52 g/mol
LogP6.21
Rot. Bonds6

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155317969) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155317969
Molecular FormulaC28H23FN4O3
Molecular Weight482.52 g/mol
Exact Mass482.18
IUPAC Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C28H23FN4O3/c1-28(2,10-11-30)26-25(16-4-6-17(7-5-16)27(34)35)20-14-22-18(15-31-32-22)12-23(20)33(26)19-8-9-21(29)24(13-19)36-3/h4-9,12-15H,10H2,1-3H3,(H,31,32)(H,34,35)
InChIKeyFLSARRCFKXXCSY-UHFFFAOYSA-N
XLogP6.21
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155317969) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is COc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is FLSARRCFKXXCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3/c1-28(2,10-11-30)26-25(16-4-6-17(7-5-16)27(34)35)20-14-22-18(15-31-32-22)12-23(20)33(26)19-8-9-21(29)24(13-19)36-3/h4-9,12-15H,10H2,1-3H3,(H,31,32)(H,34,35).
What are the key properties of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 482.52 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155317969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).