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

C25H21ClFN7O3 — CID 139488221

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

2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]acetic acid (PubChem CID 139488221) has the molecular formula C25H21ClFN7O3 and a molecular weight of 521.94 g/mol. Its IUPAC name is 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]acetic acid
• PubChem CID: 139488221
• Molecular Formula: C25H21ClFN7O3
• Molecular Weight: 521.94 g/mol
• Exact Mass: 521.14
• IUPAC Name: 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]acetic acid
• SMILES: O=C(O)Cn1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)cc2cc(C3CC3)ccc21
• InChI: InChI=1S/C25H21ClFN7O3/c26-18-5-6-32-13-29-19(24(32)23(18)27)9-28-25(37)20-11-33(31-30-20)10-17-8-16-7-15(14-1-2-14)3-4-21(16)34(17)12-22(35)36/h3-8,11,13-14H,1-2,9-10,12H2,(H,28,37)(H,35,36)
• InChIKey: YMRXVMCXMGDLPL-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 119.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.94
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-5-cyclopropylindol-1-yl]acetic acid?

The IUPAC name of 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]acetic acid (CID 139488221) is 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]acetic 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]-5-cyclopropylindol-1-yl]acetic acid?

The canonical SMILES for 2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]acetic acid is O=C(O)Cn1c(Cn2cc(C(=O)NCc3ncn4ccc(Cl)c(F)c34)nn2)cc2cc(C3CC3)ccc21.

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

The InChIKey is YMRXVMCXMGDLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN7O3/c26-18-5-6-32-13-29-19(24(32)23(18)27)9-28-25(37)20-11-33(31-30-20)10-17-8-16-7-15(14-1-2-14)3-4-21(16)34(17)12-22(35)36/h3-8,11,13-14H,1-2,9-10,12H2,(H,28,37)(H,35,36).

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

2-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-5-cyclopropylindol-1-yl]acetic acid has a molecular weight of 521.94 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-5-cyclopropylindol-1-yl]acetic acid is sourced from PubChem (CID 139488221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).