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

C26H23ClFN7O3 — CID 139487926

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

3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid (PubChem CID 139487926) has the molecular formula C26H23ClFN7O3 and a molecular weight of 535.97 g/mol. Its IUPAC name is 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid
• PubChem CID: 139487926
• Molecular Formula: C26H23ClFN7O3
• Molecular Weight: 535.97 g/mol
• Exact Mass: 535.15
• IUPAC Name: 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid
• SMILES: O=C(O)CCn1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)cc2cc(C3CC3)ccc21
• InChI: InChI=1S/C26H23ClFN7O3/c27-19-5-7-33-14-30-20(25(33)24(19)28)11-29-26(38)21-13-34(32-31-21)12-18-10-17-9-16(15-1-2-15)3-4-22(17)35(18)8-6-23(36)37/h3-5,7,9-10,13-15H,1-2,6,8,11-12H2,(H,29,38)(H,36,37)
• InChIKey: VOMPCERFIBJDSW-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 119.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.97
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid (CID 139487926) is 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid.

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

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

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

The InChIKey is VOMPCERFIBJDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN7O3/c27-19-5-7-33-14-30-20(25(33)24(19)28)11-29-26(38)21-13-34(32-31-21)12-18-10-17-9-16(15-1-2-15)3-4-22(17)35(18)8-6-23(36)37/h3-5,7,9-10,13-15H,1-2,6,8,11-12H2,(H,29,38)(H,36,37).

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

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

Where does this data come from?

All data for 3-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]propanoic acid is sourced from PubChem (CID 139487926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).