tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate

C31H37F3N8O5 — CID 151897208

IUPACtert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C31H37F3N8O5/c1-16-24(17(2)47-40-16)22-10-9-20-25(39-42(27(20)37-22)23-8-6-7-11-45-23)26-21(31(32,33)34)13-35-28(38-26)36-18-12-19(43)15-41(14-18)29(44)46-30(3,4)5/h9-10,13,18-19,23,43H,6-8,11-12,14-15H2,1-5H3,(H,35,36,38)/t18-,19+,23?/m0/s1
InChIKeySRZJUOMYDIWGDP-HXIJRHRVSA-N
MW658.68 g/mol
LogP5.66
Rot. Bonds5

About tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate (PubChem CID 151897208) has the molecular formula C31H37F3N8O5 and a molecular weight of 658.68 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate
PubChem CID151897208
Molecular FormulaC31H37F3N8O5
Molecular Weight658.68 g/mol
Exact Mass658.28
IUPAC Nametert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C31H37F3N8O5/c1-16-24(17(2)47-40-16)22-10-9-20-25(39-42(27(20)37-22)23-8-6-7-11-45-23)26-21(31(32,33)34)13-35-28(38-26)36-18-12-19(43)15-41(14-18)29(44)46-30(3,4)5/h9-10,13,18-19,23,43H,6-8,11-12,14-15H2,1-5H3,(H,35,36,38)/t18-,19+,23?/m0/s1
InChIKeySRZJUOMYDIWGDP-HXIJRHRVSA-N
XLogP5.66
TPSA153.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-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)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate (CID 151897208) is tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate is Cc1noc(C)c1-c1ccc2c(-c3nc(N[C@H]4C[C@@H](O)CN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.
What is the InChIKey of tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate?
The InChIKey is SRZJUOMYDIWGDP-HXIJRHRVSA-N. The full InChI is InChI=1S/C31H37F3N8O5/c1-16-24(17(2)47-40-16)22-10-9-20-25(39-42(27(20)37-22)23-8-6-7-11-45-23)26-21(31(32,33)34)13-35-28(38-26)36-18-12-19(43)15-41(14-18)29(44)46-30(3,4)5/h9-10,13,18-19,23,43H,6-8,11-12,14-15H2,1-5H3,(H,35,36,38)/t18-,19+,23?/m0/s1.
What are the key properties of tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,5R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate has a molecular weight of 658.68 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 12 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)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 151897208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).