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

C25H25FN4O4S — CID 118060252

IUPACtert-butyl 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)C1
InChIInChI=1S/C25H25FN4O4S/c1-25(2,3)34-24(31)28-14-19(15-28)29-13-17(12-27-29)22-16-30(23-11-18(26)9-10-21(22)23)35(32,33)20-7-5-4-6-8-20/h4-13,16,19H,14-15H2,1-3H3
InChIKeyOASKJZXRUMECAW-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.67
Rot. Bonds4

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

tert-butyl 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 118060252) has the molecular formula C25H25FN4O4S and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID118060252
Molecular FormulaC25H25FN4O4S
Molecular Weight496.56 g/mol
Exact Mass496.16
IUPAC Nametert-butyl 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(-c3cn(S(=O)(=O)c4ccccc4)c4cc(F)ccc34)cn2)C1
InChIInChI=1S/C25H25FN4O4S/c1-25(2,3)34-24(31)28-14-19(15-28)29-13-17(12-27-29)22-16-30(23-11-18(26)9-10-21(22)23)35(32,33)20-7-5-4-6-8-20/h4-13,16,19H,14-15H2,1-3H3
InChIKeyOASKJZXRUMECAW-UHFFFAOYSA-N
XLogP4.67
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.67
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]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 118060252) is tert-butyl 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(-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]azetidine-1-carboxylate?
The InChIKey is OASKJZXRUMECAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O4S/c1-25(2,3)34-24(31)28-14-19(15-28)29-13-17(12-27-29)22-16-30(23-11-18(26)9-10-21(22)23)35(32,33)20-7-5-4-6-8-20/h4-13,16,19H,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 4.67, 4 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]azetidine-1-carboxylate is sourced from PubChem (CID 118060252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).