2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid

C26H24ClFN8O4 — CID 139491337

About 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid

2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid (PubChem CID 139491337) has the molecular formula C26H24ClFN8O4 and a molecular weight of 566.98 g/mol. Its IUPAC name is 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid
• PubChem CID: 139491337
• Molecular Formula: C26H24ClFN8O4
• Molecular Weight: 566.98 g/mol
• Exact Mass: 566.16
• IUPAC Name: 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid
• SMILES: CCC(Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12)C(=O)O
• InChI: InChI=1S/C26H24ClFN8O4/c1-2-20(26(38)39)40-21-7-15(14-3-4-14)9-35-10-16(31-24(21)35)11-36-12-19(32-33-36)25(37)29-8-18-23-22(28)17(27)5-6-34(23)13-30-18/h5-7,9-10,12-14,20H,2-4,8,11H2,1H3,(H,29,37)(H,38,39)
• InChIKey: LLKNBIZWHMPAEA-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 140.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.98
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid?

The IUPAC name of 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid (CID 139491337) is 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid.

What is the SMILES notation for 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid?

The canonical SMILES for 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid is CCC(Oc1cc(C2CC2)cn2cc(Cn3cc(C(=O)NCc4ncn5ccc(Cl)c(F)c45)nn3)nc12)C(=O)O.

What is the InChIKey of 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid?

The InChIKey is LLKNBIZWHMPAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN8O4/c1-2-20(26(38)39)40-21-7-15(14-3-4-14)9-35-10-16(31-24(21)35)11-36-12-19(32-33-36)25(37)29-8-18-23-22(28)17(27)5-6-34(23)13-30-18/h5-7,9-10,12-14,20H,2-4,8,11H2,1H3,(H,29,37)(H,38,39).

What are the key properties of 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid?

2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid has a molecular weight of 566.98 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]oxybutanoic acid is sourced from PubChem (CID 139491337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).