ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate

C26H23ClFN7O3 — CID 139487790

About ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate

ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate (PubChem CID 139487790) has the molecular formula C26H23ClFN7O3 and a molecular weight of 535.97 g/mol. Its IUPAC name is ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate
• PubChem CID: 139487790
• Molecular Formula: C26H23ClFN7O3
• Molecular Weight: 535.97 g/mol
• Exact Mass: 535.15
• IUPAC Name: ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate
• SMILES: CCOC(=O)c1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)cc2ccc(C3CC3)cn12
• InChI: InChI=1S/C26H23ClFN7O3/c1-2-38-26(37)23-17(9-18-6-5-16(12-35(18)23)15-3-4-15)11-34-13-21(31-32-34)25(36)29-10-20-24-22(28)19(27)7-8-33(24)14-30-20/h5-9,12-15H,2-4,10-11H2,1H3,(H,29,36)
• InChIKey: JDFNPHKJAYAIDT-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 107.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.97
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate?

The IUPAC name of ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate (CID 139487790) is ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate?

The canonical SMILES for ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate is CCOC(=O)c1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)cc2ccc(C3CC3)cn12.

What is the InChIKey of ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate?

The InChIKey is JDFNPHKJAYAIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN7O3/c1-2-38-26(37)23-17(9-18-6-5-16(12-35(18)23)15-3-4-15)11-34-13-21(31-32-34)25(36)29-10-20-24-22(28)19(27)7-8-33(24)14-30-20/h5-9,12-15H,2-4,10-11H2,1H3,(H,29,36).

What are the key properties of ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate?

ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate has a molecular weight of 535.97 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylindolizine-3-carboxylate is sourced from PubChem (CID 139487790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).