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5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid

C28H25FN4O4 — CID 155317884

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid
SMILESCOc1nc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)c(C)c2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C28H25FN4O4/c1-15-11-18(3-5-21(15)29)33-24-12-17-14-30-32-23(17)13-20(24)25(26(33)16-7-9-37-10-8-16)19-4-6-22(28(34)35)31-27(19)36-2/h3-6,11-14,16H,7-10H2,1-2H3,(H,30,32)(H,34,35)
InChIKeyHZDSESZYIGNERZ-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.62
Rot. Bonds5

About 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid

5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid (PubChem CID 155317884) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid
PubChem CID155317884
Molecular FormulaC28H25FN4O4
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid
SMILESCOc1nc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)c(C)c2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C28H25FN4O4/c1-15-11-18(3-5-21(15)29)33-24-12-17-14-30-32-23(17)13-20(24)25(26(33)16-7-9-37-10-8-16)19-4-6-22(28(34)35)31-27(19)36-2/h3-6,11-14,16H,7-10H2,1-2H3,(H,30,32)(H,34,35)
InChIKeyHZDSESZYIGNERZ-UHFFFAOYSA-N
XLogP5.62
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
The IUPAC name of 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid (CID 155317884) is 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid is COc1nc(C(=O)O)ccc1-c1c(C2CCOCC2)n(-c2ccc(F)c(C)c2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
The InChIKey is HZDSESZYIGNERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-15-11-18(3-5-21(15)29)33-24-12-17-14-30-32-23(17)13-20(24)25(26(33)16-7-9-37-10-8-16)19-4-6-22(28(34)35)31-27(19)36-2/h3-6,11-14,16H,7-10H2,1-2H3,(H,30,32)(H,34,35).
What are the key properties of 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid is sourced from PubChem (CID 155317884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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