tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H38F3N7O5S — CID 167141973

IUPACtert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(N5CC6CCC5CO6)ccc34)n2)C1
InChIInChI=1S/C34H38F3N7O5S/c1-33(2,3)49-32(45)42-15-7-8-21(17-42)39-31-38-16-27(34(35,36)37)29(41-31)26-19-44(50(46,47)24-9-5-4-6-10-24)30-25(26)13-14-28(40-30)43-18-23-12-11-22(43)20-48-23/h4-6,9-10,13-14,16,19,21-23H,7-8,11-12,15,17-18,20H2,1-3H3,(H,38,39,41)/t21-,22?,23?/m0/s1
InChIKeyDFGGTQAUISXGTN-UVKLAMSESA-N
MW713.78 g/mol
LogP5.93
Rot. Bonds6

About tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 167141973) has the molecular formula C34H38F3N7O5S and a molecular weight of 713.78 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID167141973
Molecular FormulaC34H38F3N7O5S
Molecular Weight713.78 g/mol
Exact Mass713.26
IUPAC Nametert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(N5CC6CCC5CO6)ccc34)n2)C1
InChIInChI=1S/C34H38F3N7O5S/c1-33(2,3)49-32(45)42-15-7-8-21(17-42)39-31-38-16-27(34(35,36)37)29(41-31)26-19-44(50(46,47)24-9-5-4-6-10-24)30-25(26)13-14-28(40-30)43-18-23-12-11-22(43)20-48-23/h4-6,9-10,13-14,16,19,21-23H,7-8,11-12,15,17-18,20H2,1-3H3,(H,38,39,41)/t21-,22?,23?/m0/s1
InChIKeyDFGGTQAUISXGTN-UVKLAMSESA-N
XLogP5.93
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.78
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 167141973) is tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(N5CC6CCC5CO6)ccc34)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is DFGGTQAUISXGTN-UVKLAMSESA-N. The full InChI is InChI=1S/C34H38F3N7O5S/c1-33(2,3)49-32(45)42-15-7-8-21(17-42)39-31-38-16-27(34(35,36)37)29(41-31)26-19-44(50(46,47)24-9-5-4-6-10-24)30-25(26)13-14-28(40-30)43-18-23-12-11-22(43)20-48-23/h4-6,9-10,13-14,16,19,21-23H,7-8,11-12,15,17-18,20H2,1-3H3,(H,38,39,41)/t21-,22?,23?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 713.78 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 167141973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).