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

C31H32FN5O2S — CID 166917181

IUPAC5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCCCn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
InChIInChI=1S/C31H32FN5O2S/c1-3-14-35-21-28(20-33-35)40(38,39)36-15-13-31(22-36,18-24-7-5-4-6-8-24)29-17-25-19-34-37(30(25)16-23(29)2)27-11-9-26(32)10-12-27/h4-12,16-17,19-21H,3,13-15,18,22H2,1-2H3
InChIKeyBAWIYERQFGIAFM-UHFFFAOYSA-N
MW557.70 g/mol
LogP5.65
Rot. Bonds8

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

5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 166917181) has the molecular formula C31H32FN5O2S and a molecular weight of 557.70 g/mol. Its IUPAC name is 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID166917181
Molecular FormulaC31H32FN5O2S
Molecular Weight557.70 g/mol
Exact Mass557.23
IUPAC Name5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCCCn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
InChIInChI=1S/C31H32FN5O2S/c1-3-14-35-21-28(20-33-35)40(38,39)36-15-13-31(22-36,18-24-7-5-4-6-8-24)29-17-25-19-34-37(30(25)16-23(29)2)27-11-9-26(32)10-12-27/h4-12,16-17,19-21H,3,13-15,18,22H2,1-2H3
InChIKeyBAWIYERQFGIAFM-UHFFFAOYSA-N
XLogP5.65
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.65
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-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 166917181) is 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole is CCCn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1.
What is the InChIKey of 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is BAWIYERQFGIAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2S/c1-3-14-35-21-28(20-33-35)40(38,39)36-15-13-31(22-36,18-24-7-5-4-6-8-24)29-17-25-19-34-37(30(25)16-23(29)2)27-11-9-26(32)10-12-27/h4-12,16-17,19-21H,3,13-15,18,22H2,1-2H3.
What are the key properties of 5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[3-benzyl-1-(1-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 557.70 g/mol, XLogP of 5.65, 8 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-propylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 166917181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).