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

C28H27ClFN7O3 — CID 139488113

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

ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate (PubChem CID 139488113) has the molecular formula C28H27ClFN7O3 and a molecular weight of 564.02 g/mol. Its IUPAC name is ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate
• PubChem CID: 139488113
• Molecular Formula: C28H27ClFN7O3
• Molecular Weight: 564.02 g/mol
• Exact Mass: 563.18
• IUPAC Name: ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate
• SMILES: CCOC(=O)CCn1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)cc2cc(C3CC3)ccc21
• InChI: InChI=1S/C28H27ClFN7O3/c1-2-40-25(38)8-10-37-20(12-19-11-18(17-3-4-17)5-6-24(19)37)14-36-15-23(33-34-36)28(39)31-13-22-27-26(30)21(29)7-9-35(27)16-32-22/h5-7,9,11-12,15-17H,2-4,8,10,13-14H2,1H3,(H,31,39)
• InChIKey: XFPMNJNQDSEDHM-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 108.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.02
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate (CID 139488113) is ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate.

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

The canonical SMILES for ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate is CCOC(=O)CCn1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)cc2cc(C3CC3)ccc21.

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

The InChIKey is XFPMNJNQDSEDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN7O3/c1-2-40-25(38)8-10-37-20(12-19-11-18(17-3-4-17)5-6-24(19)37)14-36-15-23(33-34-36)28(39)31-13-22-27-26(30)21(29)7-9-35(27)16-32-22/h5-7,9,11-12,15-17H,2-4,8,10,13-14H2,1H3,(H,31,39).

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

ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate has a molecular weight of 564.02 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoate is sourced from PubChem (CID 139488113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).