4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide

C31H27FN6O4 — CID 54771038

IUPAC4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCCOc1cc(N2CCOC2=O)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H27FN6O4/c1-2-41-27-17-25(37-15-16-42-31(37)40)12-13-26(27)34-30-35-28-14-9-23(19-38(28)36-30)21-5-7-22(8-6-21)29(39)33-18-20-3-10-24(32)11-4-20/h3-14,17,19H,2,15-16,18H2,1H3,(H,33,39)(H,34,36)
InChIKeyRLRUKUBAURSWGV-UHFFFAOYSA-N
MW566.59 g/mol
LogP5.56
Rot. Bonds9

About 4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide

4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 54771038) has the molecular formula C31H27FN6O4 and a molecular weight of 566.59 g/mol. Its IUPAC name is 4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID54771038
Molecular FormulaC31H27FN6O4
Molecular Weight566.59 g/mol
Exact Mass566.21
IUPAC Name4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESCCOc1cc(N2CCOC2=O)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H27FN6O4/c1-2-41-27-17-25(37-15-16-42-31(37)40)12-13-26(27)34-30-35-28-14-9-23(19-38(28)36-30)21-5-7-22(8-6-21)29(39)33-18-20-3-10-24(32)11-4-20/h3-14,17,19H,2,15-16,18H2,1H3,(H,33,39)(H,34,36)
InChIKeyRLRUKUBAURSWGV-UHFFFAOYSA-N
XLogP5.56
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 54771038) is 4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is CCOc1cc(N2CCOC2=O)ccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is RLRUKUBAURSWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O4/c1-2-41-27-17-25(37-15-16-42-31(37)40)12-13-26(27)34-30-35-28-14-9-23(19-38(28)36-30)21-5-7-22(8-6-21)29(39)33-18-20-3-10-24(32)11-4-20/h3-14,17,19H,2,15-16,18H2,1H3,(H,33,39)(H,34,36).
What are the key properties of 4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 566.59 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-ethoxy-4-(2-oxo-1,3-oxazolidin-3-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 54771038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).