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

C29H33F3N8O4 — CID 151301111

IUPACtert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate
SMILESCNC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H33F3N8O4/c1-14-22(15(2)44-39-14)21-8-7-18-19(10-34-24(18)37-21)23-20(29(30,31)32)11-35-26(38-23)36-17-9-16(25(41)33-6)12-40(13-17)27(42)43-28(3,4)5/h7-8,10-11,16-17H,9,12-13H2,1-6H3,(H,33,41)(H,34,37)(H,35,36,38)/t16-,17+/m1/s1
InChIKeyOCLCGIGINRDYMU-SJORKVTESA-N
MW614.63 g/mol
LogP5.09
Rot. Bonds5

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

tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate (PubChem CID 151301111) has the molecular formula C29H33F3N8O4 and a molecular weight of 614.63 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate
PubChem CID151301111
Molecular FormulaC29H33F3N8O4
Molecular Weight614.63 g/mol
Exact Mass614.26
IUPAC Nametert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate
SMILESCNC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H33F3N8O4/c1-14-22(15(2)44-39-14)21-8-7-18-19(10-34-24(18)37-21)23-20(29(30,31)32)11-35-26(38-23)36-17-9-16(25(41)33-6)12-40(13-17)27(42)43-28(3,4)5/h7-8,10-11,16-17H,9,12-13H2,1-6H3,(H,33,41)(H,34,37)(H,35,36,38)/t16-,17+/m1/s1
InChIKeyOCLCGIGINRDYMU-SJORKVTESA-N
XLogP5.09
TPSA151.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate (CID 151301111) is tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate is CNC(=O)[C@@H]1C[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is OCLCGIGINRDYMU-SJORKVTESA-N. The full InChI is InChI=1S/C29H33F3N8O4/c1-14-22(15(2)44-39-14)21-8-7-18-19(10-34-24(18)37-21)23-20(29(30,31)32)11-35-26(38-23)36-17-9-16(25(41)33-6)12-40(13-17)27(42)43-28(3,4)5/h7-8,10-11,16-17H,9,12-13H2,1-6H3,(H,33,41)(H,34,37)(H,35,36,38)/t16-,17+/m1/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 614.63 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-(methylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 151301111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).