5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid

C27H25FN4O4 — CID 155317806

IUPAC5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)nc2OC)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H25FN4O4/c1-27(2,14-35-3)24-23(18-9-10-20(26(33)34)30-25(18)36-4)19-12-21-15(13-29-31-21)11-22(19)32(24)17-7-5-16(28)6-8-17/h5-13H,14H2,1-4H3,(H,29,31)(H,33,34)
InChIKeyAUITTYLXQQUOQW-UHFFFAOYSA-N
MW488.52 g/mol
LogP5.34
Rot. Bonds7

About 5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid

5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid (PubChem CID 155317806) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid
PubChem CID155317806
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)nc2OC)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H25FN4O4/c1-27(2,14-35-3)24-23(18-9-10-20(26(33)34)30-25(18)36-4)19-12-21-15(13-29-31-21)11-22(19)32(24)17-7-5-16(28)6-8-17/h5-13H,14H2,1-4H3,(H,29,31)(H,33,34)
InChIKeyAUITTYLXQQUOQW-UHFFFAOYSA-N
XLogP5.34
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.52
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
The IUPAC name of 5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid (CID 155317806) is 5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid is COCC(C)(C)c1c(-c2ccc(C(=O)O)nc2OC)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
The InChIKey is AUITTYLXQQUOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-27(2,14-35-3)24-23(18-9-10-20(26(33)34)30-25(18)36-4)19-12-21-15(13-29-31-21)11-22(19)32(24)17-7-5-16(28)6-8-17/h5-13H,14H2,1-4H3,(H,29,31)(H,33,34).
What are the key properties of 5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid has a molecular weight of 488.52 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid is sourced from PubChem (CID 155317806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).