methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate

C27H25F3N4O4 — CID 122445675

IUPACmethyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H25F3N4O4/c1-37-26(36)22(16-18-6-3-2-4-7-18)33-24(35)14-13-23-32-21-8-5-15-31-25(21)34(23)17-19-9-11-20(12-10-19)38-27(28,29)30/h2-12,15,22H,13-14,16-17H2,1H3,(H,33,35)
InChIKeyWFSNPJYWNXCZAL-UHFFFAOYSA-N
MW526.52 g/mol
LogP4.21
Rot. Bonds10

About methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate

methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate (PubChem CID 122445675) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate
PubChem CID122445675
Molecular FormulaC27H25F3N4O4
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC Namemethyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H25F3N4O4/c1-37-26(36)22(16-18-6-3-2-4-7-18)33-24(35)14-13-23-32-21-8-5-15-31-25(21)34(23)17-19-9-11-20(12-10-19)38-27(28,29)30/h2-12,15,22H,13-14,16-17H2,1H3,(H,33,35)
InChIKeyWFSNPJYWNXCZAL-UHFFFAOYSA-N
XLogP4.21
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate?
The IUPAC name of methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate (CID 122445675) is methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate.
What is the SMILES notation for methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate?
The canonical SMILES for methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate is COC(=O)C(Cc1ccccc1)NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate?
The InChIKey is WFSNPJYWNXCZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c1-37-26(36)22(16-18-6-3-2-4-7-18)33-24(35)14-13-23-32-21-8-5-15-31-25(21)34(23)17-19-9-11-20(12-10-19)38-27(28,29)30/h2-12,15,22H,13-14,16-17H2,1H3,(H,33,35).
What are the key properties of methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate?
methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate has a molecular weight of 526.52 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-2-[3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 122445675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).