tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate

C25H28BrF3N4O4 — CID 171778018

IUPACtert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)cc(C)c1-c1cc(Br)c2oc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc2n1
InChIInChI=1S/C25H28BrF3N4O4/c1-13-9-14(25(27,28)29)10-18(35-5)19(13)17-11-16(26)20-21(31-17)32-22(36-20)30-15-7-6-8-33(12-15)23(34)37-24(2,3)4/h9-11,15H,6-8,12H2,1-5H3,(H,30,31,32)/t15-/m1/s1
InChIKeyKXYOYGMUQKLRTF-OAHLLOKOSA-N
MW585.42 g/mol
LogP6.80
Rot. Bonds4

About tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 171778018) has the molecular formula C25H28BrF3N4O4 and a molecular weight of 585.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate
PubChem CID171778018
Molecular FormulaC25H28BrF3N4O4
Molecular Weight585.42 g/mol
Exact Mass584.12
IUPAC Nametert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)cc(C)c1-c1cc(Br)c2oc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc2n1
InChIInChI=1S/C25H28BrF3N4O4/c1-13-9-14(25(27,28)29)10-18(35-5)19(13)17-11-16(26)20-21(31-17)32-22(36-20)30-15-7-6-8-33(12-15)23(34)37-24(2,3)4/h9-11,15H,6-8,12H2,1-5H3,(H,30,31,32)/t15-/m1/s1
InChIKeyKXYOYGMUQKLRTF-OAHLLOKOSA-N
XLogP6.80
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.42
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
methyl 7-(2-methoxy-4,6-dimethylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,8-naphthyridine-4-carboxylate
CID 171085704
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 3-[6-(2-methoxy-4,6-dimethylphenyl)pyrido[2,3-b]pyrazin-3-yl]piperidine-1-carboxylate
CID 171085766
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl 3-[[6-bromo-5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 166885100
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
tert-butyl (3R)-3-[(5-fluoro-6-methoxy-8-methylisoquinolin-1-yl)amino]piperidine-1-carboxylate
CID 172533258
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973
tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate
CID 169189980

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate (CID 171778018) is tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate is COc1cc(C(F)(F)F)cc(C)c1-c1cc(Br)c2oc(N[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc2n1.
What is the InChIKey of tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is KXYOYGMUQKLRTF-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H28BrF3N4O4/c1-13-9-14(25(27,28)29)10-18(35-5)19(13)17-11-16(26)20-21(31-17)32-22(36-20)30-15-7-6-8-33(12-15)23(34)37-24(2,3)4/h9-11,15H,6-8,12H2,1-5H3,(H,30,31,32)/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 585.42 g/mol, XLogP of 6.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[7-bromo-5-[2-methoxy-6-methyl-4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 171778018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).