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

C25H31ClFN5O3 — CID 154960928

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

[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-methoxypiperidin-1-yl]methanone (PubChem CID 154960928) 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-6-propan-2-yloxyphenyl]-[(3S)-3-methoxypiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-methoxypiperidin-1-yl]methanone
• PubChem CID: 154960928
• 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-6-propan-2-yloxyphenyl]-[(3S)-3-methoxypiperidin-1-yl]methanone
• SMILES: CO[C@H]1CCCN(C(=O)c2c(F)c(Cl)cc(C(C)c3nc(C)c4c(N)nccn34)c2OC(C)C)C1
• InChI: InChI=1S/C25H31ClFN5O3/c1-13(2)35-22-17(14(3)24-30-15(4)21-23(28)29-8-10-32(21)24)11-18(26)20(27)19(22)25(33)31-9-6-7-16(12-31)34-5/h8,10-11,13-14,16H,6-7,9,12H2,1-5H3,(H2,28,29)/t14?,16-/m0/s1
• InChIKey: DTDWPXIGVWAQNK-WMCAAGNKSA-N
• XLogP: 4.60
• TPSA: 94.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
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-6-propan-2-yloxyphenyl]-[(3S)-3-methoxypiperidin-1-yl]methanone?

The IUPAC name of [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-methoxypiperidin-1-yl]methanone (CID 154960928) is [5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-methoxypiperidin-1-yl]methanone.

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

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

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

The InChIKey is DTDWPXIGVWAQNK-WMCAAGNKSA-N. The full InChI is InChI=1S/C25H31ClFN5O3/c1-13(2)35-22-17(14(3)24-30-15(4)21-23(28)29-8-10-32(21)24)11-18(26)20(27)19(22)25(33)31-9-6-7-16(12-31)34-5/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-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-methoxypiperidin-1-yl]methanone?

[5-[1-(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)ethyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-[(3S)-3-methoxypiperidin-1-yl]methanone has a molecular weight of 504.01 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 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-6-propan-2-yloxyphenyl]-[(3S)-3-methoxypiperidin-1-yl]methanone is sourced from PubChem (CID 154960928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).