methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate

C25H23FN2O2 — CID 59419623

IUPACmethyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3)ncn2c1
InChIInChI=1S/C25H23FN2O2/c1-25(2,24(29)30-3)22(17-7-5-4-6-8-17)19-11-14-21-23(27-16-28(21)15-19)18-9-12-20(26)13-10-18/h4-16,22H,1-3H3
InChIKeyXMRKBXGHWIIZPJ-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.47
Rot. Bonds5

About methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate

methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate (PubChem CID 59419623) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate
PubChem CID59419623
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Namemethyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(C)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3)ncn2c1
InChIInChI=1S/C25H23FN2O2/c1-25(2,24(29)30-3)22(17-7-5-4-6-8-17)19-11-14-21-23(27-16-28(21)15-19)18-9-12-20(26)13-10-18/h4-16,22H,1-3H3
InChIKeyXMRKBXGHWIIZPJ-UHFFFAOYSA-N
XLogP5.47
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate (CID 59419623) is methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate is COC(=O)C(C)(C)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3)ncn2c1.
What is the InChIKey of methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate?
The InChIKey is XMRKBXGHWIIZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-25(2,24(29)30-3)22(17-7-5-4-6-8-17)19-11-14-21-23(27-16-28(21)15-19)18-9-12-20(26)13-10-18/h4-16,22H,1-3H3.
What are the key properties of methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate?
methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate has a molecular weight of 402.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 59419623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).