8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid

C21H17F2N5O2 — CID 163538976

About 8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid

8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid (PubChem CID 163538976) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid
• PubChem CID: 163538976
• Molecular Formula: C21H17F2N5O2
• Molecular Weight: 409.40 g/mol
• Exact Mass: 409.14
• IUPAC Name: 8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid
• SMILES: Cc1ccc(Nc2c(C(=O)O)cc(Cc3ccnc(N)c3F)c3cncn23)c(F)c1
• InChI: InChI=1S/C21H17F2N5O2/c1-11-2-3-16(15(22)6-11)27-20-14(21(29)30)8-13(17-9-25-10-28(17)20)7-12-4-5-26-19(24)18(12)23/h2-6,8-10,27H,7H2,1H3,(H2,24,26)(H,29,30)
• InChIKey: DZKQPNOULWGESE-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 105.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.40
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid?

The IUPAC name of 8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid (CID 163538976) is 8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid.

What is the SMILES notation for 8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid?

The canonical SMILES for 8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid is Cc1ccc(Nc2c(C(=O)O)cc(Cc3ccnc(N)c3F)c3cncn23)c(F)c1.

What is the InChIKey of 8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid?

The InChIKey is DZKQPNOULWGESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-11-2-3-16(15(22)6-11)27-20-14(21(29)30)8-13(17-9-25-10-28(17)20)7-12-4-5-26-19(24)18(12)23/h2-6,8-10,27H,7H2,1H3,(H2,24,26)(H,29,30).

What are the key properties of 8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid?

8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid has a molecular weight of 409.40 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 163538976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).