1-[[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]cyclopropane-1-carboxylic acid

C23H25ClFN5O4 — CID 138462782

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

1-[[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 138462782) has the molecular formula C23H25ClFN5O4 and a molecular weight of 489.94 g/mol. Its IUPAC name is 1-[[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 138462782
• Molecular Formula: C23H25ClFN5O4
• Molecular Weight: 489.94 g/mol
• Exact Mass: 489.16
• IUPAC Name: 1-[[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]cyclopropane-1-carboxylic acid
• SMILES: Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NC3(C(=O)O)CC3)c2OC(C)C)n2ccnc(N)c12
• InChI: InChI=1S/C23H25ClFN5O4/c1-10(2)34-18-13(11(3)20-28-12(4)17-19(26)27-7-8-30(17)20)9-14(24)16(25)15(18)21(31)29-23(5-6-23)22(32)33/h7-11H,5-6H2,1-4H3,(H2,26,27)(H,29,31)(H,32,33)
• InChIKey: CJTJTBQONOWOOT-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 131.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.94
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]cyclopropane-1-carboxylic acid (CID 138462782) is 1-[[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]cyclopropane-1-carboxylic acid is Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NC3(C(=O)O)CC3)c2OC(C)C)n2ccnc(N)c12.

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

The InChIKey is CJTJTBQONOWOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O4/c1-10(2)34-18-13(11(3)20-28-12(4)17-19(26)27-7-8-30(17)20)9-14(24)16(25)15(18)21(31)29-23(5-6-23)22(32)33/h7-11H,5-6H2,1-4H3,(H2,26,27)(H,29,31)(H,32,33).

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

1-[[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 489.94 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxybenzoyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 138462782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).