5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide

C26H33ClFN5O3 — CID 138462879

About 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide

5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide (PubChem CID 138462879) has the molecular formula C26H33ClFN5O3 and a molecular weight of 518.03 g/mol. Its IUPAC name is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide
• PubChem CID: 138462879
• Molecular Formula: C26H33ClFN5O3
• Molecular Weight: 518.03 g/mol
• Exact Mass: 517.23
• IUPAC Name: 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide
• SMILES: Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NCCC3CCOCC3)c2OC(C)C)n2ccnc(N)c12
• InChI: InChI=1S/C26H33ClFN5O3/c1-14(2)36-23-18(15(3)25-32-16(4)22-24(29)30-9-10-33(22)25)13-19(27)21(28)20(23)26(34)31-8-5-17-6-11-35-12-7-17/h9-10,13-15,17H,5-8,11-12H2,1-4H3,(H2,29,30)(H,31,34)/t15-/m0/s1
• InChIKey: DSMRDHOZFVQZEU-HNNXBMFYSA-N
• XLogP: 4.90
• TPSA: 103.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.03
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide?

The IUPAC name of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide (CID 138462879) is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide.

What is the SMILES notation for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide?

The canonical SMILES for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide is Cc1nc([C@@H](C)c2cc(Cl)c(F)c(C(=O)NCCC3CCOCC3)c2OC(C)C)n2ccnc(N)c12.

What is the InChIKey of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide?

The InChIKey is DSMRDHOZFVQZEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H33ClFN5O3/c1-14(2)36-23-18(15(3)25-32-16(4)22-24(29)30-9-10-33(22)25)13-19(27)21(28)20(23)26(34)31-8-5-17-6-11-35-12-7-17/h9-10,13-15,17H,5-8,11-12H2,1-4H3,(H2,29,30)(H,31,34)/t15-/m0/s1.

What are the key properties of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide?

5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide has a molecular weight of 518.03 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-N-[2-(oxan-4-yl)ethyl]-6-propan-2-yloxybenzamide is sourced from PubChem (CID 138462879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).