1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate

C33H32F3N7O6S2 — CID 164741355

IUPAC1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(-c5nccs5)ccc34)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H32F3N7O6S2/c1-32(2,3)49-31(45)42-16-19(29(44)48-4)14-20(17-42)39-30-38-15-24(33(34,35)36)26(41-30)23-18-43(51(46,47)21-8-6-5-7-9-21)27-22(23)10-11-25(40-27)28-37-12-13-50-28/h5-13,15,18-20H,14,16-17H2,1-4H3,(H,38,39,41)/t19-,20+/m1/s1
InChIKeyZAADQDWBNBVVQC-UXHICEINSA-N
MW743.79 g/mol
LogP6.08
Rot. Bonds7

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate (PubChem CID 164741355) has the molecular formula C33H32F3N7O6S2 and a molecular weight of 743.79 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
PubChem CID164741355
Molecular FormulaC33H32F3N7O6S2
Molecular Weight743.79 g/mol
Exact Mass743.18
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(-c5nccs5)ccc34)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H32F3N7O6S2/c1-32(2,3)49-31(45)42-16-19(29(44)48-4)14-20(17-42)39-30-38-15-24(33(34,35)36)26(41-30)23-18-43(51(46,47)21-8-6-5-7-9-21)27-22(23)10-11-25(40-27)28-37-12-13-50-28/h5-13,15,18-20H,14,16-17H2,1-4H3,(H,38,39,41)/t19-,20+/m1/s1
InChIKeyZAADQDWBNBVVQC-UXHICEINSA-N
XLogP6.08
TPSA158.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.79
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate (CID 164741355) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate is COC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3cn(S(=O)(=O)c4ccccc4)c4nc(-c5nccs5)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The InChIKey is ZAADQDWBNBVVQC-UXHICEINSA-N. The full InChI is InChI=1S/C33H32F3N7O6S2/c1-32(2,3)49-31(45)42-16-19(29(44)48-4)14-20(17-42)39-30-38-15-24(33(34,35)36)26(41-30)23-18-43(51(46,47)21-8-6-5-7-9-21)27-22(23)10-11-25(40-27)28-37-12-13-50-28/h5-13,15,18-20H,14,16-17H2,1-4H3,(H,38,39,41)/t19-,20+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate has a molecular weight of 743.79 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[1-(benzenesulfonyl)-6-(1,3-thiazol-2-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 164741355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).