ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

C25H21F3N6O5 — CID 45360619

IUPACethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C25H21F3N6O5/c1-2-37-23(35)15-3-7-16(8-4-15)31-24(36)34-12-19-18(29-13-30-19)11-20(34)22-32-21(33-39-22)14-5-9-17(10-6-14)38-25(26,27)28/h3-10,13,20H,2,11-12H2,1H3,(H,29,30)(H,31,36)/t20-/m0/s1
InChIKeyUVHIWXBWBQIWHJ-FQEVSTJZSA-N
MW542.47 g/mol
LogP4.87
Rot. Bonds6

About ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate

ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (PubChem CID 45360619) has the molecular formula C25H21F3N6O5 and a molecular weight of 542.47 g/mol. Its IUPAC name is ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
PubChem CID45360619
Molecular FormulaC25H21F3N6O5
Molecular Weight542.47 g/mol
Exact Mass542.15
IUPAC Nameethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C25H21F3N6O5/c1-2-37-23(35)15-3-7-16(8-4-15)31-24(36)34-12-19-18(29-13-30-19)11-20(34)22-32-21(33-39-22)14-5-9-17(10-6-14)38-25(26,27)28/h3-10,13,20H,2,11-12H2,1H3,(H,29,30)(H,31,36)/t20-/m0/s1
InChIKeyUVHIWXBWBQIWHJ-FQEVSTJZSA-N
XLogP4.87
TPSA135.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate (CID 45360619) is ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1.
What is the InChIKey of ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
The InChIKey is UVHIWXBWBQIWHJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21F3N6O5/c1-2-37-23(35)15-3-7-16(8-4-15)31-24(36)34-12-19-18(29-13-30-19)11-20(34)22-32-21(33-39-22)14-5-9-17(10-6-14)38-25(26,27)28/h3-10,13,20H,2,11-12H2,1H3,(H,29,30)(H,31,36)/t20-/m0/s1.
What are the key properties of ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate?
ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate has a molecular weight of 542.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(6S)-6-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 45360619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).