tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate

C35H37FN6O6S2 — CID 67959655

IUPACtert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc(S(C)(=O)=O)n3)c3nc(-c4ccccc4F)ccc32)cc1
InChIInChI=1S/C35H37FN6O6S2/c1-22-10-12-24(13-11-22)50(46,47)42-21-26(32-30(42)15-14-28(38-32)25-8-6-7-9-27(25)36)29-20-31(40-33(39-29)49(5,44)45)41-18-16-23(17-19-41)37-34(43)48-35(2,3)4/h6-15,20-21,23H,16-19H2,1-5H3,(H,37,43)
InChIKeyPPUQRRVSASAYKE-UHFFFAOYSA-N
MW720.85 g/mol
LogP5.74
Rot. Bonds7

About tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate (PubChem CID 67959655) has the molecular formula C35H37FN6O6S2 and a molecular weight of 720.85 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate
PubChem CID67959655
Molecular FormulaC35H37FN6O6S2
Molecular Weight720.85 g/mol
Exact Mass720.22
IUPAC Nametert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc(S(C)(=O)=O)n3)c3nc(-c4ccccc4F)ccc32)cc1
InChIInChI=1S/C35H37FN6O6S2/c1-22-10-12-24(13-11-22)50(46,47)42-21-26(32-30(42)15-14-28(38-32)25-8-6-7-9-27(25)36)29-20-31(40-33(39-29)49(5,44)45)41-18-16-23(17-19-41)37-34(43)48-35(2,3)4/h6-15,20-21,23H,16-19H2,1-5H3,(H,37,43)
InChIKeyPPUQRRVSASAYKE-UHFFFAOYSA-N
XLogP5.74
TPSA153.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.85
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate (CID 67959655) is tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3cc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc(S(C)(=O)=O)n3)c3nc(-c4ccccc4F)ccc32)cc1.
What is the InChIKey of tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate?
The InChIKey is PPUQRRVSASAYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN6O6S2/c1-22-10-12-24(13-11-22)50(46,47)42-21-26(32-30(42)15-14-28(38-32)25-8-6-7-9-27(25)36)29-20-31(40-33(39-29)49(5,44)45)41-18-16-23(17-19-41)37-34(43)48-35(2,3)4/h6-15,20-21,23H,16-19H2,1-5H3,(H,37,43).
What are the key properties of tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate has a molecular weight of 720.85 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[5-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-2-methylsulfonylpyrimidin-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67959655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).