4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid

C21H15ClF2N2O3 — CID 122182701

IUPAC4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nc(C(=O)c3c(F)cccc3Cl)n3c2CCCC3)c(F)c1
InChIInChI=1S/C21H15ClF2N2O3/c22-13-4-3-5-14(23)17(13)19(27)20-25-18(16-6-1-2-9-26(16)20)12-8-7-11(21(28)29)10-15(12)24/h3-5,7-8,10H,1-2,6,9H2,(H,28,29)
InChIKeyLYQOYBQJYMWTBG-UHFFFAOYSA-N
MW416.81 g/mol
LogP4.75
Rot. Bonds4

About 4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid

4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid (PubChem CID 122182701) has the molecular formula C21H15ClF2N2O3 and a molecular weight of 416.81 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid
PubChem CID122182701
Molecular FormulaC21H15ClF2N2O3
Molecular Weight416.81 g/mol
Exact Mass416.07
IUPAC Name4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nc(C(=O)c3c(F)cccc3Cl)n3c2CCCC3)c(F)c1
InChIInChI=1S/C21H15ClF2N2O3/c22-13-4-3-5-14(23)17(13)19(27)20-25-18(16-6-1-2-9-26(16)20)12-8-7-11(21(28)29)10-15(12)24/h3-5,7-8,10H,1-2,6,9H2,(H,28,29)
InChIKeyLYQOYBQJYMWTBG-UHFFFAOYSA-N
XLogP4.75
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid (CID 122182701) is 4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nc(C(=O)c3c(F)cccc3Cl)n3c2CCCC3)c(F)c1.
What is the InChIKey of 4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid?
The InChIKey is LYQOYBQJYMWTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N2O3/c22-13-4-3-5-14(23)17(13)19(27)20-25-18(16-6-1-2-9-26(16)20)12-8-7-11(21(28)29)10-15(12)24/h3-5,7-8,10H,1-2,6,9H2,(H,28,29).
What are the key properties of 4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid?
4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid has a molecular weight of 416.81 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-6-fluorobenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122182701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).