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

C29H28FN5O2S — CID 166916234

IUPAC5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H28FN5O2S/c1-21-14-28-23(17-32-35(28)25-10-8-24(30)9-11-25)15-27(21)29(16-22-6-4-3-5-7-22)12-13-34(20-29)38(36,37)26-18-31-33(2)19-26/h3-11,14-15,17-19H,12-13,16,20H2,1-2H3
InChIKeyQFQBOXRTMHWFKN-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.78
Rot. Bonds6

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

5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 166916234) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 g/mol. Its IUPAC name is 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID166916234
Molecular FormulaC29H28FN5O2S
Molecular Weight529.64 g/mol
Exact Mass529.19
IUPAC Name5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H28FN5O2S/c1-21-14-28-23(17-32-35(28)25-10-8-24(30)9-11-25)15-27(21)29(16-22-6-4-3-5-7-22)12-13-34(20-29)38(36,37)26-18-31-33(2)19-26/h3-11,14-15,17-19H,12-13,16,20H2,1-2H3
InChIKeyQFQBOXRTMHWFKN-UHFFFAOYSA-N
XLogP4.78
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.78
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]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 166916234) is 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1.
What is the InChIKey of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is QFQBOXRTMHWFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2S/c1-21-14-28-23(17-32-35(28)25-10-8-24(30)9-11-25)15-27(21)29(16-22-6-4-3-5-7-22)12-13-34(20-29)38(36,37)26-18-31-33(2)19-26/h3-11,14-15,17-19H,12-13,16,20H2,1-2H3.
What are the key properties of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 529.64 g/mol, XLogP of 4.78, 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]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 166916234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).