5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole

C21H24FN3O2S — CID 166916659

IUPAC5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole
SMILESCCC1(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C21H24FN3O2S/c1-4-21(9-10-24(14-21)28(3,26)27)19-12-16-13-23-25(20(16)11-15(19)2)18-7-5-17(22)6-8-18/h5-8,11-13H,4,9-10,14H2,1-3H3
InChIKeyJHTRLRRCCPEWPY-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.79
Rot. Bonds4

About 5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole

5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 166916659) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole
PubChem CID166916659
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole
SMILESCCC1(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C21H24FN3O2S/c1-4-21(9-10-24(14-21)28(3,26)27)19-12-16-13-23-25(20(16)11-15(19)2)18-7-5-17(22)6-8-18/h5-8,11-13H,4,9-10,14H2,1-3H3
InChIKeyJHTRLRRCCPEWPY-UHFFFAOYSA-N
XLogP3.79
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 24882669
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CID 24936314
CID 24936449
CID 24936449
CID 73349253
CID 73349253
CID 73352322
CID 73352322
CID 73355320
CID 73355320
CID 16665608
CID 16665608
CID 59251055
CID 59251055
CID 59251186
CID 59251186
CID 46831700
CID 46831700
CID 46831701
CID 46831701

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole (CID 166916659) is 5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole is CCC1(c2cc3cnn(-c4ccc(F)cc4)c3cc2C)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is JHTRLRRCCPEWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-4-21(9-10-24(14-21)28(3,26)27)19-12-16-13-23-25(20(16)11-15(19)2)18-7-5-17(22)6-8-18/h5-8,11-13H,4,9-10,14H2,1-3H3.
What are the key properties of 5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole?
5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 401.51 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 166916659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).