1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid

C28H28ClFN6O4 — CID 166769301

About 1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid

1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid (PubChem CID 166769301) has the molecular formula C28H28ClFN6O4 and a molecular weight of 567.02 g/mol. Its IUPAC name is 1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid
• PubChem CID: 166769301
• Molecular Formula: C28H28ClFN6O4
• Molecular Weight: 567.02 g/mol
• Exact Mass: 566.18
• IUPAC Name: 1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid
• SMILES: Cc1nc(C(C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CC(C(=O)O)C4)nc3)c2OC(C)C)n2ccnc(N)c12
• InChI: InChI=1S/C28H28ClFN6O4/c1-13(2)40-24-18(14(3)26-34-15(4)23-25(31)32-7-8-36(23)26)9-19(29)22(30)21(24)16-5-6-20(33-10-16)27(37)35-11-17(12-35)28(38)39/h5-10,13-14,17H,11-12H2,1-4H3,(H2,31,32)(H,38,39)
• InChIKey: JQRORNNTCGLOKF-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 135.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.02
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid (CID 166769301) is 1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid is Cc1nc(C(C)c2cc(Cl)c(F)c(-c3ccc(C(=O)N4CC(C(=O)O)C4)nc3)c2OC(C)C)n2ccnc(N)c12.

What is the InChIKey of 1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid?

The InChIKey is JQRORNNTCGLOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN6O4/c1-13(2)40-24-18(14(3)26-34-15(4)23-25(31)32-7-8-36(23)26)9-19(29)22(30)21(24)16-5-6-20(33-10-16)27(37)35-11-17(12-35)28(38)39/h5-10,13-14,17H,11-12H2,1-4H3,(H2,31,32)(H,38,39).

What are the key properties of 1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid?

1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid has a molecular weight of 567.02 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]pyridine-2-carbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 166769301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).