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

C28H31FN4O2 — CID 146486250

IUPAC1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C28H31FN4O2/c1-18(34)32-10-6-19(7-11-32)14-25-24-16-26-21(17-30-31-26)15-27(24)33(23-4-2-22(29)3-5-23)28(25)20-8-12-35-13-9-20/h2-5,15-17,19-20H,6-14H2,1H3,(H,30,31)
InChIKeyNSFDFESCVOLLIS-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.34
Rot. Bonds4

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

1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 146486250) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone
PubChem CID146486250
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C28H31FN4O2/c1-18(34)32-10-6-19(7-11-32)14-25-24-16-26-21(17-30-31-26)15-27(24)33(23-4-2-22(29)3-5-23)28(25)20-8-12-35-13-9-20/h2-5,15-17,19-20H,6-14H2,1H3,(H,30,31)
InChIKeyNSFDFESCVOLLIS-UHFFFAOYSA-N
XLogP5.34
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone (CID 146486250) is 1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cc2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)CC1.
What is the InChIKey of 1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is NSFDFESCVOLLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-18(34)32-10-6-19(7-11-32)14-25-24-16-26-21(17-30-31-26)15-27(24)33(23-4-2-22(29)3-5-23)28(25)20-8-12-35-13-9-20/h2-5,15-17,19-20H,6-14H2,1H3,(H,30,31).
What are the key properties of 1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone?
1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 474.58 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 146486250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).