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

C29H25FN4O4 — CID 155285138

IUPAC4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)c(OC)c3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C29H25FN4O4/c1-29(2,9-10-31)27-26(16-5-7-19(28(35)36)24(12-16)37-3)20-14-22-17(15-32-33-22)11-23(20)34(27)18-6-8-21(30)25(13-18)38-4/h5-8,11-15H,9H2,1-4H3,(H,32,33)(H,35,36)
InChIKeyICBWERBMLZZOEQ-UHFFFAOYSA-N
MW512.54 g/mol
LogP6.22
Rot. Bonds7

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid (PubChem CID 155285138) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 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]-2-methoxybenzoic 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]-2-methoxybenzoic acid
PubChem CID155285138
Molecular FormulaC29H25FN4O4
Molecular Weight512.54 g/mol
Exact Mass512.19
IUPAC Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)c(OC)c3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C29H25FN4O4/c1-29(2,9-10-31)27-26(16-5-7-19(28(35)36)24(12-16)37-3)20-14-22-17(15-32-33-22)11-23(20)34(27)18-6-8-21(30)25(13-18)38-4/h5-8,11-15H,9H2,1-4H3,(H,32,33)(H,35,36)
InChIKeyICBWERBMLZZOEQ-UHFFFAOYSA-N
XLogP6.22
TPSA113.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-2-methoxybenzoic 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]-2-methoxybenzoic acid (CID 155285138) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic 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]-2-methoxybenzoic 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]-2-methoxybenzoic acid is COc1cc(-n2c(C(C)(C)CC#N)c(-c3ccc(C(=O)O)c(OC)c3)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]-2-methoxybenzoic acid?
The InChIKey is ICBWERBMLZZOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-29(2,9-10-31)27-26(16-5-7-19(28(35)36)24(12-16)37-3)20-14-22-17(15-32-33-22)11-23(20)34(27)18-6-8-21(30)25(13-18)38-4/h5-8,11-15H,9H2,1-4H3,(H,32,33)(H,35,36).
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]-2-methoxybenzoic acid?
4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxybenzoic acid has a molecular weight of 512.54 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2-methoxybenzoic acid is sourced from PubChem (CID 155285138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).