tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate

C35H38F3N7O5S — CID 162491567

IUPACtert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CN(C(=O)OC(C)(C)C)CC(C)(C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C35H38F3N7O5S/c1-20-28(21(2)50-43-20)27-14-13-24-25(18-45(30(24)41-27)51(47,48)23-11-9-8-10-12-23)29-26(35(36,37)38)16-39-31(42-29)40-22-15-34(6,7)19-44(17-22)32(46)49-33(3,4)5/h8-14,16,18,22H,15,17,19H2,1-7H3,(H,39,40,42)/t22-/m0/s1
InChIKeyZFCFUPPUYIHWIJ-QFIPXVFZSA-N
MW725.79 g/mol
LogP7.47
Rot. Bonds6

About tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate

tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 162491567) has the molecular formula C35H38F3N7O5S and a molecular weight of 725.79 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate
PubChem CID162491567
Molecular FormulaC35H38F3N7O5S
Molecular Weight725.79 g/mol
Exact Mass725.26
IUPAC Nametert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CN(C(=O)OC(C)(C)C)CC(C)(C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C35H38F3N7O5S/c1-20-28(21(2)50-43-20)27-14-13-24-25(18-45(30(24)41-27)51(47,48)23-11-9-8-10-12-23)29-26(35(36,37)38)16-39-31(42-29)40-22-15-34(6,7)19-44(17-22)32(46)49-33(3,4)5/h8-14,16,18,22H,15,17,19H2,1-7H3,(H,39,40,42)/t22-/m0/s1
InChIKeyZFCFUPPUYIHWIJ-QFIPXVFZSA-N
XLogP7.47
TPSA145.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.79
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate (CID 162491567) is tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@@H]4CN(C(=O)OC(C)(C)C)CC(C)(C)C4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate?
The InChIKey is ZFCFUPPUYIHWIJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H38F3N7O5S/c1-20-28(21(2)50-43-20)27-14-13-24-25(18-45(30(24)41-27)51(47,48)23-11-9-8-10-12-23)29-26(35(36,37)38)16-39-31(42-29)40-22-15-34(6,7)19-44(17-22)32(46)49-33(3,4)5/h8-14,16,18,22H,15,17,19H2,1-7H3,(H,39,40,42)/t22-/m0/s1.
What are the key properties of tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate?
tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 725.79 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 162491567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).