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

C24H29ClFN5O4 — CID 154966542

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

5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-6-propan-2-yloxybenzamide (PubChem CID 154966542) has the molecular formula C24H29ClFN5O4 and a molecular weight of 505.98 g/mol. Its IUPAC name is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-6-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-6-propan-2-yloxybenzamide
• PubChem CID: 154966542
• Molecular Formula: C24H29ClFN5O4
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.19
• IUPAC Name: 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-6-propan-2-yloxybenzamide
• SMILES: Cc1nc([C@@](C)(O)c2cc(Cl)c(F)c(C(=O)NC[C@@H]3CCCO3)c2OC(C)C)n2ccnc(N)c12
• InChI: InChI=1S/C24H29ClFN5O4/c1-12(2)35-20-15(24(4,33)23-30-13(3)19-21(27)28-7-8-31(19)23)10-16(25)18(26)17(20)22(32)29-11-14-6-5-9-34-14/h7-8,10,12,14,33H,5-6,9,11H2,1-4H3,(H2,27,28)(H,29,32)/t14-,24-/m0/s1
• InChIKey: DXORJYZLCZKQSU-BSEYFRJRSA-N
• XLogP: 3.36
• TPSA: 124.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-6-propan-2-yloxybenzamide (CID 154966542) is 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-6-propan-2-yloxybenzamide.

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

The canonical SMILES for 5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-6-propan-2-yloxybenzamide is Cc1nc([C@@](C)(O)c2cc(Cl)c(F)c(C(=O)NC[C@@H]3CCCO3)c2OC(C)C)n2ccnc(N)c12.

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

The InChIKey is DXORJYZLCZKQSU-BSEYFRJRSA-N. The full InChI is InChI=1S/C24H29ClFN5O4/c1-12(2)35-20-15(24(4,33)23-30-13(3)19-21(27)28-7-8-31(19)23)10-16(25)18(26)17(20)22(32)29-11-14-6-5-9-34-14/h7-8,10,12,14,33H,5-6,9,11H2,1-4H3,(H2,27,28)(H,29,32)/t14-,24-/m0/s1.

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

5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)-1-hydroxyethyl]-3-chloro-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-6-propan-2-yloxybenzamide has a molecular weight of 505.98 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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)-1-hydroxyethyl]-3-chloro-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-6-propan-2-yloxybenzamide is sourced from PubChem (CID 154966542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).