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

C26H20F2N4O3 — CID 155317854

IUPAC3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1F
InChIInChI=1S/C26H20F2N4O3/c27-17-1-3-18(4-2-17)32-22-10-15-13-30-31-21(15)11-19(22)23(25(32)14-5-7-35-8-6-14)16-9-20(28)24(26(33)34)29-12-16/h1-4,9-14H,5-8H2,(H,30,31)(H,33,34)
InChIKeyHJVCNFQZBXFGSH-UHFFFAOYSA-N
MW474.47 g/mol
LogP5.44
Rot. Bonds4

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

3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid (PubChem CID 155317854) has the molecular formula C26H20F2N4O3 and a molecular weight of 474.47 g/mol. Its IUPAC name is 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
PubChem CID155317854
Molecular FormulaC26H20F2N4O3
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1F
InChIInChI=1S/C26H20F2N4O3/c27-17-1-3-18(4-2-17)32-22-10-15-13-30-31-21(15)11-19(22)23(25(32)14-5-7-35-8-6-14)16-9-20(28)24(26(33)34)29-12-16/h1-4,9-14H,5-8H2,(H,30,31)(H,33,34)
InChIKeyHJVCNFQZBXFGSH-UHFFFAOYSA-N
XLogP5.44
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid (CID 155317854) is 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid is O=C(O)c1ncc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1F.
What is the InChIKey of 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid?
The InChIKey is HJVCNFQZBXFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O3/c27-17-1-3-18(4-2-17)32-22-10-15-13-30-31-21(15)11-19(22)23(25(32)14-5-7-35-8-6-14)16-9-20(28)24(26(33)34)29-12-16/h1-4,9-14H,5-8H2,(H,30,31)(H,33,34).
What are the key properties of 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid?
3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid has a molecular weight of 474.47 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155317854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).