benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate

C37H33FN4O6S — CID 167439659

IUPACbenzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ncc3cc4c(-c5ccc(F)cc5)c(C(C)C)c(OC5CN(C(=O)OCc6ccccc6)C5O)nc4cc32)cc1
InChIInChI=1S/C37H33FN4O6S/c1-22(2)33-34(25-11-13-27(38)14-12-25)29-17-26-19-39-42(49(45,46)28-15-9-23(3)10-16-28)31(26)18-30(29)40-35(33)48-32-20-41(36(32)43)37(44)47-21-24-7-5-4-6-8-24/h4-19,22,32,36,43H,20-21H2,1-3H3
InChIKeyISFSPTYDGZLQNN-UHFFFAOYSA-N
MW680.76 g/mol
LogP6.78
Rot. Bonds8

About benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate

benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate (PubChem CID 167439659) has the molecular formula C37H33FN4O6S and a molecular weight of 680.76 g/mol. Its IUPAC name is benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate
PubChem CID167439659
Molecular FormulaC37H33FN4O6S
Molecular Weight680.76 g/mol
Exact Mass680.21
IUPAC Namebenzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ncc3cc4c(-c5ccc(F)cc5)c(C(C)C)c(OC5CN(C(=O)OCc6ccccc6)C5O)nc4cc32)cc1
InChIInChI=1S/C37H33FN4O6S/c1-22(2)33-34(25-11-13-27(38)14-12-25)29-17-26-19-39-42(49(45,46)28-15-9-23(3)10-16-28)31(26)18-30(29)40-35(33)48-32-20-41(36(32)43)37(44)47-21-24-7-5-4-6-8-24/h4-19,22,32,36,43H,20-21H2,1-3H3
InChIKeyISFSPTYDGZLQNN-UHFFFAOYSA-N
XLogP6.78
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-fluoro-1-(4-methylphenyl)sulfonylindazole
CID 132915435
methyl 4-[1-(benzenesulfonyl)-6-bromo-5-(4-fluorophenyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285024
3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-2,3,3-trideuteriopropanoic acid
CID 146486361
5-(4-fluorocyclohexa-1,3-dien-1-yl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrrolo[2,3-f]indazole
CID 155318368
benzyl 4-(4-fluorophenyl)-3-formyl-8,8-dimethyl-2-propan-2-yl-5,7-dihydro-1,6-naphthyridine-6-carboxylate
CID 89099571
benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate
CID 134944847
benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 57030070
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 123454368
benzyl 6-cyclohexyl-5-(4-fluorophenyl)pyrrolo[2,3-f]indazole-1-carboxylate
CID 170130094
N,N-dimethyl-1-[1-(4-methylphenyl)sulfonylindazol-5-yl]propan-2-amine
CID 175122720
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate?
The IUPAC name of benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate (CID 167439659) is benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ncc3cc4c(-c5ccc(F)cc5)c(C(C)C)c(OC5CN(C(=O)OCc6ccccc6)C5O)nc4cc32)cc1.
What is the InChIKey of benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate?
The InChIKey is ISFSPTYDGZLQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN4O6S/c1-22(2)33-34(25-11-13-27(38)14-12-25)29-17-26-19-39-42(49(45,46)28-15-9-23(3)10-16-28)31(26)18-30(29)40-35(33)48-32-20-41(36(32)43)37(44)47-21-24-7-5-4-6-8-24/h4-19,22,32,36,43H,20-21H2,1-3H3.
What are the key properties of benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate?
benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate has a molecular weight of 680.76 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-propan-2-ylpyrazolo[4,3-g]quinolin-7-yl]oxy-2-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 167439659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).