ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate

C16H22F2N2O2 — CID 162684850

IUPACethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate
SMILESCCOC(=O)CCC1CCn2c(cnc2C2CC(F)(F)C2)C1
InChIInChI=1S/C16H22F2N2O2/c1-2-22-14(21)4-3-11-5-6-20-13(7-11)10-19-15(20)12-8-16(17,18)9-12/h10-12H,2-9H2,1H3
InChIKeyZHSASIPTYIKXIA-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.30
Rot. Bonds5

About ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate

ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate (PubChem CID 162684850) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate
PubChem CID162684850
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nameethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate
SMILESCCOC(=O)CCC1CCn2c(cnc2C2CC(F)(F)C2)C1
InChIInChI=1S/C16H22F2N2O2/c1-2-22-14(21)4-3-11-5-6-20-13(7-11)10-19-15(20)12-8-16(17,18)9-12/h10-12H,2-9H2,1H3
InChIKeyZHSASIPTYIKXIA-UHFFFAOYSA-N
XLogP3.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate?
The IUPAC name of ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate (CID 162684850) is ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate is CCOC(=O)CCC1CCn2c(cnc2C2CC(F)(F)C2)C1.
What is the InChIKey of ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate?
The InChIKey is ZHSASIPTYIKXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-2-22-14(21)4-3-11-5-6-20-13(7-11)10-19-15(20)12-8-16(17,18)9-12/h10-12H,2-9H2,1H3.
What are the key properties of ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate?
ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate has a molecular weight of 312.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3,3-difluorocyclobutyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-7-yl]propanoate is sourced from PubChem (CID 162684850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).