5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole

C28H25F2N5O2S — CID 166916652

IUPAC5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole
SMILESCn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3F)C2)cn1
InChIInChI=1S/C28H25F2N5O2S/c1-33-18-24(17-31-33)38(36,37)34-12-11-28(19-34,15-20-5-3-2-4-6-20)25-13-21-16-32-35(27(21)14-26(25)30)23-9-7-22(29)8-10-23/h2-10,13-14,16-18H,11-12,15,19H2,1H3
InChIKeyYBXIHTFNZGBXJK-UHFFFAOYSA-N
MW533.60 g/mol
LogP4.61
Rot. Bonds6

About 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole

5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole (PubChem CID 166916652) has the molecular formula C28H25F2N5O2S and a molecular weight of 533.60 g/mol. Its IUPAC name is 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole.

Molecular Properties

Compound Name5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole
PubChem CID166916652
Molecular FormulaC28H25F2N5O2S
Molecular Weight533.60 g/mol
Exact Mass533.17
IUPAC Name5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole
SMILESCn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3F)C2)cn1
InChIInChI=1S/C28H25F2N5O2S/c1-33-18-24(17-31-33)38(36,37)34-12-11-28(19-34,15-20-5-3-2-4-6-20)25-13-21-16-32-35(27(21)14-26(25)30)23-9-7-22(29)8-10-23/h2-10,13-14,16-18H,11-12,15,19H2,1H3
InChIKeyYBXIHTFNZGBXJK-UHFFFAOYSA-N
XLogP4.61
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole?
The IUPAC name of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole (CID 166916652) is 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole.
What is the SMILES notation for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole?
The canonical SMILES for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole is Cn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3F)C2)cn1.
What is the InChIKey of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole?
The InChIKey is YBXIHTFNZGBXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O2S/c1-33-18-24(17-31-33)38(36,37)34-12-11-28(19-34,15-20-5-3-2-4-6-20)25-13-21-16-32-35(27(21)14-26(25)30)23-9-7-22(29)8-10-23/h2-10,13-14,16-18H,11-12,15,19H2,1H3.
What are the key properties of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole?
5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole has a molecular weight of 533.60 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)indazole is sourced from PubChem (CID 166916652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).