methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate

C28H26F3N9O6 — CID 138694355

IUPACmethyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(CN=[N+]=[N-])n2)cc1
InChIInChI=1S/C28H26F3N9O6/c1-27(2,3)46-26(43)39(15-28(29,30)31)22-11-17(9-10-33-22)24-36-21(14-45-24)23(41)35-20-13-40(37-19(20)12-34-38-32)18-7-5-16(6-8-18)25(42)44-4/h5-11,13-14H,12,15H2,1-4H3,(H,35,41)
InChIKeyHXNJXKMBQAZIMP-UHFFFAOYSA-N
MW641.57 g/mol
LogP6.08
Rot. Bonds9

About methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate

methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate (PubChem CID 138694355) has the molecular formula C28H26F3N9O6 and a molecular weight of 641.57 g/mol. Its IUPAC name is methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate
PubChem CID138694355
Molecular FormulaC28H26F3N9O6
Molecular Weight641.57 g/mol
Exact Mass641.20
IUPAC Namemethyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(CN=[N+]=[N-])n2)cc1
InChIInChI=1S/C28H26F3N9O6/c1-27(2,3)46-26(43)39(15-28(29,30)31)22-11-17(9-10-33-22)24-36-21(14-45-24)23(41)35-20-13-40(37-19(20)12-34-38-32)18-7-5-16(6-8-18)25(42)44-4/h5-11,13-14H,12,15H2,1-4H3,(H,35,41)
InChIKeyHXNJXKMBQAZIMP-UHFFFAOYSA-N
XLogP6.08
TPSA190.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate (CID 138694355) is methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c4)n3)c(CN=[N+]=[N-])n2)cc1.
What is the InChIKey of methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate?
The InChIKey is HXNJXKMBQAZIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9O6/c1-27(2,3)46-26(43)39(15-28(29,30)31)22-11-17(9-10-33-22)24-36-21(14-45-24)23(41)35-20-13-40(37-19(20)12-34-38-32)18-7-5-16(6-8-18)25(42)44-4/h5-11,13-14H,12,15H2,1-4H3,(H,35,41).
What are the key properties of methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate?
methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate has a molecular weight of 641.57 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(azidomethyl)-4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 138694355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).