tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate

C26H27FN4O4S — CID 118060745

IUPACtert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)C1
InChIInChI=1S/C26H27FN4O4S/c1-26(2,3)35-25(32)29-13-18(14-29)15-30-16-19(12-28-30)23-17-31(24-11-20(27)9-10-22(23)24)36(33,34)21-7-5-4-6-8-21/h4-12,16-18H,13-15H2,1-3H3
InChIKeyDGDHCEMTHRXTHL-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.75
Rot. Bonds5

About tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 118060745) has the molecular formula C26H27FN4O4S and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate
PubChem CID118060745
Molecular FormulaC26H27FN4O4S
Molecular Weight510.59 g/mol
Exact Mass510.17
IUPAC Nametert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)C1
InChIInChI=1S/C26H27FN4O4S/c1-26(2,3)35-25(32)29-13-18(14-29)15-30-16-19(12-28-30)23-17-31(24-11-20(27)9-10-22(23)24)36(33,34)21-7-5-4-6-8-21/h4-12,16-18H,13-15H2,1-3H3
InChIKeyDGDHCEMTHRXTHL-UHFFFAOYSA-N
XLogP4.75
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate (CID 118060745) is tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)C1.
What is the InChIKey of tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is DGDHCEMTHRXTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4S/c1-26(2,3)35-25(32)29-13-18(14-29)15-30-16-19(12-28-30)23-17-31(24-11-20(27)9-10-22(23)24)36(33,34)21-7-5-4-6-8-21/h4-12,16-18H,13-15H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 118060745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).