5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxolan-3-yl)ethyl]-6-propan-2-yloxybenzamide

C25H31ClFN5O3 — CID 138463006

About 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxolan-3-yl)ethyl]-6-propan-2-yloxybenzamide

5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxolan-3-yl)ethyl]-6-propan-2-yloxybenzamide (PubChem CID 138463006) has the molecular formula C25H31ClFN5O3 and a molecular weight of 504.01 g/mol. Its IUPAC name is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxolan-3-yl)ethyl]-6-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxolan-3-yl)ethyl]-6-propan-2-yloxybenzamide
• PubChem CID: 138463006
• Molecular Formula: C25H31ClFN5O3
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.21
• IUPAC Name: 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxolan-3-yl)ethyl]-6-propan-2-yloxybenzamide
• SMILES: Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NCCC3CCOC3)c2OC(C)C)n2ccnc(N)c12
• InChI: InChI=1S/C25H31ClFN5O3/c1-13(2)35-22-17(14(3)24-31-15(4)21-23(28)29-8-9-32(21)24)11-18(26)20(27)19(22)25(33)30-7-5-16-6-10-34-12-16/h8-9,11,13-14,16H,5-7,10,12H2,1-4H3,(H2,28,29)(H,30,33)
• InChIKey: LDKZEJIQXXFZRA-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 103.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxolan-3-yl)ethyl]-6-propan-2-yloxybenzamide (CID 138463006) is 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxolan-3-yl)ethyl]-6-propan-2-yloxybenzamide.

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

The canonical SMILES for 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxolan-3-yl)ethyl]-6-propan-2-yloxybenzamide is Cc1nc(C(C)c2cc(Cl)c(F)c(C(=O)NCCC3CCOC3)c2OC(C)C)n2ccnc(N)c12.

What is the InChIKey of 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxolan-3-yl)ethyl]-6-propan-2-yloxybenzamide?

The InChIKey is LDKZEJIQXXFZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O3/c1-13(2)35-22-17(14(3)24-31-15(4)21-23(28)29-8-9-32(21)24)11-18(26)20(27)19(22)25(33)30-7-5-16-6-10-34-12-16/h8-9,11,13-14,16H,5-7,10,12H2,1-4H3,(H2,28,29)(H,30,33).

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

5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxolan-3-yl)ethyl]-6-propan-2-yloxybenzamide has a molecular weight of 504.01 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxolan-3-yl)ethyl]-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138463006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).