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

C27H24F2N6O2S — CID 171467883

IUPAC5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole
SMILESCn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4nnn(-c5ccc(F)cc5)c4cc3F)C2)cn1
InChIInChI=1S/C27H24F2N6O2S/c1-33-17-22(16-30-33)38(36,37)34-12-11-27(18-34,15-19-5-3-2-4-6-19)23-13-25-26(14-24(23)29)35(32-31-25)21-9-7-20(28)8-10-21/h2-10,13-14,16-17H,11-12,15,18H2,1H3
InChIKeyVSCHSEAZYFYKPQ-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.01
Rot. Bonds6

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

5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole (PubChem CID 171467883) has the molecular formula C27H24F2N6O2S and a molecular weight of 534.59 g/mol. Its IUPAC name is 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole.

Molecular Properties

Compound Name5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole
PubChem CID171467883
Molecular FormulaC27H24F2N6O2S
Molecular Weight534.59 g/mol
Exact Mass534.16
IUPAC Name5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole
SMILESCn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4nnn(-c5ccc(F)cc5)c4cc3F)C2)cn1
InChIInChI=1S/C27H24F2N6O2S/c1-33-17-22(16-30-33)38(36,37)34-12-11-27(18-34,15-19-5-3-2-4-6-19)23-13-25-26(14-24(23)29)35(32-31-25)21-9-7-20(28)8-10-21/h2-10,13-14,16-17H,11-12,15,18H2,1H3
InChIKeyVSCHSEAZYFYKPQ-UHFFFAOYSA-N
XLogP4.01
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole
CID 166916490
5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273894
5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273878
5-[5-[3-benzyl-1-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 166917373
5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
CID 170273838
5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273872
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 166916461
3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 166917357
5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 166917359
5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 166917346
5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole
CID 167337368
[1-(1-benzylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 139001905

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)benzotriazole?
The IUPAC name of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole (CID 171467883) is 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole.
What is the SMILES notation for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole?
The canonical SMILES for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole is Cn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4nnn(-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)benzotriazole?
The InChIKey is VSCHSEAZYFYKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O2S/c1-33-17-22(16-30-33)38(36,37)34-12-11-27(18-34,15-19-5-3-2-4-6-19)23-13-25-26(14-24(23)29)35(32-31-25)21-9-7-20(28)8-10-21/h2-10,13-14,16-17H,11-12,15,18H2,1H3.
What are the key properties of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole?
5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole has a molecular weight of 534.59 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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)benzotriazole is sourced from PubChem (CID 171467883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).