tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate

C28H32F3N7O4 — CID 162491501

IUPACtert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate
SMILESCO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3nc(-c4c(C)noc4C)ccc23)n1
InChIInChI=1S/C28H32F3N7O4/c1-14-22(15(2)42-37-14)19-8-7-16-17(11-32-24(16)34-19)23-18(28(29,30)31)12-33-25(36-23)35-20-13-38(10-9-21(20)40-6)26(39)41-27(3,4)5/h7-8,11-12,20-21H,9-10,13H2,1-6H3,(H,32,34)(H,33,35,36)/t20-,21-/m1/s1
InChIKeyIMSIGJQDSLHIKV-NHCUHLMSSA-N
MW587.60 g/mol
LogP5.75
Rot. Bonds5

About tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate

tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate (PubChem CID 162491501) has the molecular formula C28H32F3N7O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate
PubChem CID162491501
Molecular FormulaC28H32F3N7O4
Molecular Weight587.60 g/mol
Exact Mass587.25
IUPAC Nametert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate
SMILESCO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3nc(-c4c(C)noc4C)ccc23)n1
InChIInChI=1S/C28H32F3N7O4/c1-14-22(15(2)42-37-14)19-8-7-16-17(11-32-24(16)34-19)23-18(28(29,30)31)12-33-25(36-23)35-20-13-38(10-9-21(20)40-6)26(39)41-27(3,4)5/h7-8,11-12,20-21H,9-10,13H2,1-6H3,(H,32,34)(H,33,35,36)/t20-,21-/m1/s1
InChIKeyIMSIGJQDSLHIKV-NHCUHLMSSA-N
XLogP5.75
TPSA131.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate (CID 162491501) is tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate is CO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3nc(-c4c(C)noc4C)ccc23)n1.
What is the InChIKey of tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate?
The InChIKey is IMSIGJQDSLHIKV-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H32F3N7O4/c1-14-22(15(2)42-37-14)19-8-7-16-17(11-32-24(16)34-19)23-18(28(29,30)31)12-33-25(36-23)35-20-13-38(10-9-21(20)40-6)26(39)41-27(3,4)5/h7-8,11-12,20-21H,9-10,13H2,1-6H3,(H,32,34)(H,33,35,36)/t20-,21-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate?
tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate has a molecular weight of 587.60 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-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]-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 162491501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).