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

C30H27FN4O4 — CID 155317800

IUPAC6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c(OC2CCC2)n1
InChIInChI=1S/C30H27FN4O4/c31-19-4-6-20(7-5-19)35-26-14-18-16-32-34-25(18)15-23(26)27(28(35)17-10-12-38-13-11-17)22-8-9-24(30(36)37)33-29(22)39-21-2-1-3-21/h4-9,14-17,21H,1-3,10-13H2,(H,32,34)(H,36,37)
InChIKeyBRLHYWKJJUJFPS-UHFFFAOYSA-N
MW526.57 g/mol
LogP6.23
Rot. Bonds6

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

6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid (PubChem CID 155317800) has the molecular formula C30H27FN4O4 and a molecular weight of 526.57 g/mol. Its IUPAC name is 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
PubChem CID155317800
Molecular FormulaC30H27FN4O4
Molecular Weight526.57 g/mol
Exact Mass526.20
IUPAC Name6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c(OC2CCC2)n1
InChIInChI=1S/C30H27FN4O4/c31-19-4-6-20(7-5-19)35-26-14-18-16-32-34-25(18)15-23(26)27(28(35)17-10-12-38-13-11-17)22-8-9-24(30(36)37)33-29(22)39-21-2-1-3-21/h4-9,14-17,21H,1-3,10-13H2,(H,32,34)(H,36,37)
InChIKeyBRLHYWKJJUJFPS-UHFFFAOYSA-N
XLogP6.23
TPSA102.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.57
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid (CID 155317800) is 6-cyclobutyloxy-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 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid is O=C(O)c1ccc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)c(OC2CCC2)n1.
What is the InChIKey of 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid?
The InChIKey is BRLHYWKJJUJFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4/c31-19-4-6-20(7-5-19)35-26-14-18-16-32-34-25(18)15-23(26)27(28(35)17-10-12-38-13-11-17)22-8-9-24(30(36)37)33-29(22)39-21-2-1-3-21/h4-9,14-17,21H,1-3,10-13H2,(H,32,34)(H,36,37).
What are the key properties of 6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid?
6-cyclobutyloxy-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 526.57 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyloxy-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 155317800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).