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

C35H36F3N7O5 — CID 162491514

IUPAC1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[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(-c4ccccc4)c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H36F3N7O5/c1-19-28(20(2)50-43-19)27-13-12-24-25(18-45(30(24)41-27)23-10-8-7-9-11-23)29-26(35(36,37)38)15-39-32(42-29)40-22-14-21(31(46)48-6)16-44(17-22)33(47)49-34(3,4)5/h7-13,15,18,21-22H,14,16-17H2,1-6H3,(H,39,40,42)/t21-,22+/m1/s1
InChIKeyFWJPMLTVGMVNNC-YADHBBJMSA-N
MW691.71 g/mol
LogP6.98
Rot. Bonds6

About 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[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-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate (PubChem CID 162491514) has the molecular formula C35H36F3N7O5 and a molecular weight of 691.71 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[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-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
PubChem CID162491514
Molecular FormulaC35H36F3N7O5
Molecular Weight691.71 g/mol
Exact Mass691.27
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[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(-c4ccccc4)c4nc(-c5c(C)noc5C)ccc34)n2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C35H36F3N7O5/c1-19-28(20(2)50-43-19)27-13-12-24-25(18-45(30(24)41-27)23-10-8-7-9-11-23)29-26(35(36,37)38)15-39-32(42-29)40-22-14-21(31(46)48-6)16-44(17-22)33(47)49-34(3,4)5/h7-13,15,18,21-22H,14,16-17H2,1-6H3,(H,39,40,42)/t21-,22+/m1/s1
InChIKeyFWJPMLTVGMVNNC-YADHBBJMSA-N
XLogP6.98
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.71
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Related Compounds

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
5-[1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridin-2-amine
CID 118060057
[4-[[[2-(4-Fluorophenyl)imidazo[1,2-a]pyridin-3-yl]amino]methyl]piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 45488538
tert-butyl (3S)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 145988352
[(3R)-3-[[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 162645914
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 90683875
1-[4-[[5-(3,5-Dimethylisoxazol-4-yl)-1-methyl-pyrrolo[2,3-b]pyridin-3-yl]methyl]-1-piperidyl]-2,2,2-trifluoro-ethanone
CID 117628223
US10894784, Example 92.02
CID 129246026
US11420970, Example 284
CID 156073212
US11603374, Example 2
CID 139331206
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-phenyl-N-pyrimidin-4-ylpyrrolo[3,2-c]pyridin-4-amine
CID 134806457
3-methyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 90683966

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[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-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate (CID 162491514) is 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[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-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[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-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[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(-c4ccccc4)c4nc(-c5c(C)noc5C)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-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate?
The InChIKey is FWJPMLTVGMVNNC-YADHBBJMSA-N. The full InChI is InChI=1S/C35H36F3N7O5/c1-19-28(20(2)50-43-19)27-13-12-24-25(18-45(30(24)41-27)23-10-8-7-9-11-23)29-26(35(36,37)38)15-39-32(42-29)40-22-14-21(31(46)48-6)16-44(17-22)33(47)49-34(3,4)5/h7-13,15,18,21-22H,14,16-17H2,1-6H3,(H,39,40,42)/t21-,22+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[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-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate has a molecular weight of 691.71 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 162491514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).