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

C22H18ClFN2O4 — CID 122182703

IUPAC4-[3-(2-chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid
SMILESCOc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2
InChIInChI=1S/C22H18ClFN2O4/c1-30-17-7-4-5-14(23)18(17)20(27)21-25-19(16-6-2-3-10-26(16)21)13-9-8-12(22(28)29)11-15(13)24/h4-5,7-9,11H,2-3,6,10H2,1H3,(H,28,29)
InChIKeyXYJWRFFZVGIEEG-UHFFFAOYSA-N
MW428.85 g/mol
LogP4.62
Rot. Bonds5

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

4-[3-(2-chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid (PubChem CID 122182703) has the molecular formula C22H18ClFN2O4 and a molecular weight of 428.85 g/mol. Its IUPAC name is 4-[3-(2-chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2-chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid
PubChem CID122182703
Molecular FormulaC22H18ClFN2O4
Molecular Weight428.85 g/mol
Exact Mass428.09
IUPAC Name4-[3-(2-chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid
SMILESCOc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2
InChIInChI=1S/C22H18ClFN2O4/c1-30-17-7-4-5-14(23)18(17)20(27)21-25-19(16-6-2-3-10-26(16)21)13-9-8-12(22(28)29)11-15(13)24/h4-5,7-9,11H,2-3,6,10H2,1H3,(H,28,29)
InChIKeyXYJWRFFZVGIEEG-UHFFFAOYSA-N
XLogP4.62
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2-chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid (CID 122182703) is 4-[3-(2-chloro-6-methoxybenzoyl)-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-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2-chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid is COc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2.
What is the InChIKey of 4-[3-(2-chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid?
The InChIKey is XYJWRFFZVGIEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4/c1-30-17-7-4-5-14(23)18(17)20(27)21-25-19(16-6-2-3-10-26(16)21)13-9-8-12(22(28)29)11-15(13)24/h4-5,7-9,11H,2-3,6,10H2,1H3,(H,28,29).
What are the key properties of 4-[3-(2-chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid?
4-[3-(2-chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid has a molecular weight of 428.85 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-6-methoxybenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122182703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).