tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate

C29H33FN4O4S — CID 118065524

IUPACtert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1c(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cnn1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H33FN4O4S/c1-20-25(17-31-33(20)18-21-12-14-32(15-13-21)28(35)38-29(2,3)4)26-19-34(27-16-22(30)10-11-24(26)27)39(36,37)23-8-6-5-7-9-23/h5-11,16-17,19,21H,12-15,18H2,1-4H3
InChIKeyUOCUMZBQOBDRES-UHFFFAOYSA-N
MW552.67 g/mol
LogP5.84
Rot. Bonds5

About tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 118065524) has the molecular formula C29H33FN4O4S and a molecular weight of 552.67 g/mol. Its IUPAC name is tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID118065524
Molecular FormulaC29H33FN4O4S
Molecular Weight552.67 g/mol
Exact Mass552.22
IUPAC Nametert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCc1c(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cnn1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H33FN4O4S/c1-20-25(17-31-33(20)18-21-12-14-32(15-13-21)28(35)38-29(2,3)4)26-19-34(27-16-22(30)10-11-24(26)27)39(36,37)23-8-6-5-7-9-23/h5-11,16-17,19,21H,12-15,18H2,1-4H3
InChIKeyUOCUMZBQOBDRES-UHFFFAOYSA-N
XLogP5.84
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 118065524) is tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate is Cc1c(-c2cn(S(=O)(=O)c3ccccc3)c3cc(F)ccc23)cnn1CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is UOCUMZBQOBDRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4S/c1-20-25(17-31-33(20)18-21-12-14-32(15-13-21)28(35)38-29(2,3)4)26-19-34(27-16-22(30)10-11-24(26)27)39(36,37)23-8-6-5-7-9-23/h5-11,16-17,19,21H,12-15,18H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 552.67 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-5-methylpyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118065524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).