[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone

C25H31ClFN5O2 — CID 163588926

About [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone

[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone (PubChem CID 163588926) has the molecular formula C25H31ClFN5O2 and a molecular weight of 488.01 g/mol. Its IUPAC name is [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone
• PubChem CID: 163588926
• Molecular Formula: C25H31ClFN5O2
• Molecular Weight: 488.01 g/mol
• Exact Mass: 487.22
• IUPAC Name: [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone
• SMILES: CC[C@H]1CCN(C(=O)c2c(F)c(Cl)cc([C@H](C)c3nc(C)c4c(N)nccn34)c2OC(C)C)C1
• InChI: InChI=1S/C25H31ClFN5O2/c1-6-16-7-9-31(12-16)25(33)19-20(27)18(26)11-17(22(19)34-13(2)3)14(4)24-30-15(5)21-23(28)29-8-10-32(21)24/h8,10-11,13-14,16H,6-7,9,12H2,1-5H3,(H2,28,29)/t14-,16-/m0/s1
• InChIKey: SHKOEZVMPCZKMV-HOCLYGCPSA-N
• XLogP: 5.22
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.01
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone?

The IUPAC name of [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone (CID 163588926) is [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone.

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

The canonical SMILES for [5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone is CC[C@H]1CCN(C(=O)c2c(F)c(Cl)cc([C@H](C)c3nc(C)c4c(N)nccn34)c2OC(C)C)C1.

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

The InChIKey is SHKOEZVMPCZKMV-HOCLYGCPSA-N. The full InChI is InChI=1S/C25H31ClFN5O2/c1-6-16-7-9-31(12-16)25(33)19-20(27)18(26)11-17(22(19)34-13(2)3)14(4)24-30-15(5)21-23(28)29-8-10-32(21)24/h8,10-11,13-14,16H,6-7,9,12H2,1-5H3,(H2,28,29)/t14-,16-/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-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone?

[5-[(1S)-1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone has a molecular weight of 488.01 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-6-propan-2-yloxyphenyl]-[(3S)-3-ethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 163588926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).