5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole

C26H29FN4O — CID 146486310

IUPAC5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole
SMILESFc1ccc(-n2c(C3CCOCC3)c(CC3CCNCC3)c3cc4[nH]ncc4cc32)cc1
InChIInChI=1S/C26H29FN4O/c27-20-1-3-21(4-2-20)31-25-14-19-16-29-30-24(19)15-22(25)23(13-17-5-9-28-10-6-17)26(31)18-7-11-32-12-8-18/h1-4,14-18,28H,5-13H2,(H,29,30)
InChIKeyADKYSUAHQBSKMN-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.08
Rot. Bonds4

About 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole

5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole (PubChem CID 146486310) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole
PubChem CID146486310
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole
SMILESFc1ccc(-n2c(C3CCOCC3)c(CC3CCNCC3)c3cc4[nH]ncc4cc32)cc1
InChIInChI=1S/C26H29FN4O/c27-20-1-3-21(4-2-20)31-25-14-19-16-29-30-24(19)15-22(25)23(13-17-5-9-28-10-6-17)26(31)18-7-11-32-12-8-18/h1-4,14-18,28H,5-13H2,(H,29,30)
InChIKeyADKYSUAHQBSKMN-UHFFFAOYSA-N
XLogP5.08
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole?
The IUPAC name of 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole (CID 146486310) is 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole.
What is the SMILES notation for 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole?
The canonical SMILES for 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole is Fc1ccc(-n2c(C3CCOCC3)c(CC3CCNCC3)c3cc4[nH]ncc4cc32)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole?
The InChIKey is ADKYSUAHQBSKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O/c27-20-1-3-21(4-2-20)31-25-14-19-16-29-30-24(19)15-22(25)23(13-17-5-9-28-10-6-17)26(31)18-7-11-32-12-8-18/h1-4,14-18,28H,5-13H2,(H,29,30).
What are the key properties of 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole?
5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole has a molecular weight of 432.54 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-6-(oxan-4-yl)-7-(piperidin-4-ylmethyl)-1H-pyrrolo[2,3-f]indazole is sourced from PubChem (CID 146486310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).