5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole

C28H30FN3O2S — CID 166916862

IUPAC5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole
SMILESCC(C)c1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C28H30FN3O2S/c1-20(2)25-16-27-22(18-30-32(27)24-11-9-23(29)10-12-24)15-26(25)28(17-21-7-5-4-6-8-21)13-14-31(19-28)35(3,33)34/h4-12,15-16,18,20H,13-14,17,19H2,1-3H3
InChIKeyINYNFEPNUDLROW-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.43
Rot. Bonds6

About 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole

5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole (PubChem CID 166916862) has the molecular formula C28H30FN3O2S and a molecular weight of 491.63 g/mol. Its IUPAC name is 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole.

Molecular Properties

Compound Name5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole
PubChem CID166916862
Molecular FormulaC28H30FN3O2S
Molecular Weight491.63 g/mol
Exact Mass491.20
IUPAC Name5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole
SMILESCC(C)c1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C28H30FN3O2S/c1-20(2)25-16-27-22(18-30-32(27)24-11-9-23(29)10-12-24)15-26(25)28(17-21-7-5-4-6-8-21)13-14-31(19-28)35(3,33)34/h4-12,15-16,18,20H,13-14,17,19H2,1-3H3
InChIKeyINYNFEPNUDLROW-UHFFFAOYSA-N
XLogP5.43
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole?
The IUPAC name of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole (CID 166916862) is 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole.
What is the SMILES notation for 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole?
The canonical SMILES for 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole is CC(C)c1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole?
The InChIKey is INYNFEPNUDLROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2S/c1-20(2)25-16-27-22(18-30-32(27)24-11-9-23(29)10-12-24)15-26(25)28(17-21-7-5-4-6-8-21)13-14-31(19-28)35(3,33)34/h4-12,15-16,18,20H,13-14,17,19H2,1-3H3.
What are the key properties of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole?
5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole has a molecular weight of 491.63 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-propan-2-ylindazole is sourced from PubChem (CID 166916862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).