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

C23H25FN4O3S — CID 146486264

IUPAC2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C23H25FN4O3S/c1-25-32(29,30)11-8-19-20-13-21-16(14-26-27-21)12-22(20)28(18-4-2-17(24)3-5-18)23(19)15-6-9-31-10-7-15/h2-5,12-15,25H,6-11H2,1H3,(H,26,27)
InChIKeyUVNYMFFLXWNKAY-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.63
Rot. Bonds6

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

2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide (PubChem CID 146486264) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide
PubChem CID146486264
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C23H25FN4O3S/c1-25-32(29,30)11-8-19-20-13-21-16(14-26-27-21)12-22(20)28(18-4-2-17(24)3-5-18)23(19)15-6-9-31-10-7-15/h2-5,12-15,25H,6-11H2,1H3,(H,26,27)
InChIKeyUVNYMFFLXWNKAY-UHFFFAOYSA-N
XLogP3.63
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide (CID 146486264) is 2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide is CNS(=O)(=O)CCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12.
What is the InChIKey of 2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide?
The InChIKey is UVNYMFFLXWNKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-25-32(29,30)11-8-19-20-13-21-16(14-26-27-21)12-22(20)28(18-4-2-17(24)3-5-18)23(19)15-6-9-31-10-7-15/h2-5,12-15,25H,6-11H2,1H3,(H,26,27).
What are the key properties of 2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide?
2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide has a molecular weight of 456.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 146486264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).