ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate

C28H24ClFN10O4 — CID 139487799

IUPACethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Cc2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)o1
InChIInChI=1S/C28H24ClFN10O4/c1-2-43-28(42)27-36-35-22(44-27)8-16-7-17(15-3-4-15)10-39-11-18(33-25(16)39)12-40-13-21(34-37-40)26(41)31-9-20-24-23(30)19(29)5-6-38(24)14-32-20/h5-7,10-11,13-15H,2-4,8-9,12H2,1H3,(H,31,41)
InChIKeyUQYHHOCGLOSLEQ-UHFFFAOYSA-N
MW619.02 g/mol
LogP3.37
Rot. Bonds10

About ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 139487799) has the molecular formula C28H24ClFN10O4 and a molecular weight of 619.02 g/mol. Its IUPAC name is ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID139487799
Molecular FormulaC28H24ClFN10O4
Molecular Weight619.02 g/mol
Exact Mass618.17
IUPAC Nameethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Cc2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)o1
InChIInChI=1S/C28H24ClFN10O4/c1-2-43-28(42)27-36-35-22(44-27)8-16-7-17(15-3-4-15)10-39-11-18(33-25(16)39)12-40-13-21(34-37-40)26(41)31-9-20-24-23(30)19(29)5-6-38(24)14-32-20/h5-7,10-11,13-15H,2-4,8-9,12H2,1H3,(H,31,41)
InChIKeyUQYHHOCGLOSLEQ-UHFFFAOYSA-N
XLogP3.37
TPSA159.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.02
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate (CID 139487799) is ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Cc2cc(C3CC3)cn3cc(Cn4cc(C(=O)NCc5ncn6ccc(Cl)c(F)c56)nn4)nc23)o1.
What is the InChIKey of ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is UQYHHOCGLOSLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN10O4/c1-2-43-28(42)27-36-35-22(44-27)8-16-7-17(15-3-4-15)10-39-11-18(33-25(16)39)12-40-13-21(34-37-40)26(41)31-9-20-24-23(30)19(29)5-6-38(24)14-32-20/h5-7,10-11,13-15H,2-4,8-9,12H2,1H3,(H,31,41).
What are the key properties of ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 619.02 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]methyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 139487799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).