[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone

C28H30ClFN6O3 — CID 134600728

About [5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone

[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 134600728) has the molecular formula C28H30ClFN6O3 and a molecular weight of 553.04 g/mol. Its IUPAC name is [5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
• PubChem CID: 134600728
• Molecular Formula: C28H30ClFN6O3
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.21
• IUPAC Name: [5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone
• SMILES: Cc1nc(Cc2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC(O)CC4)nc3)c2OC(C)C)n2ccnc(N)c12
• InChI: InChI=1S/C28H30ClFN6O3/c1-15(2)39-26-18(13-22-34-16(3)25-27(31)32-8-11-36(22)25)12-20(29)24(30)23(26)17-4-5-21(33-14-17)28(38)35-9-6-19(37)7-10-35/h4-5,8,11-12,14-15,19,37H,6-7,9-10,13H2,1-3H3,(H2,31,32)
• InChIKey: XUVUMRRGCKRDQQ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 118.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone?

The IUPAC name of [5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone (CID 134600728) is [5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone.

What is the SMILES notation for [5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone?

The canonical SMILES for [5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone is Cc1nc(Cc2cc(Cl)c(F)c(-c3ccc(C(=O)N4CCC(O)CC4)nc3)c2OC(C)C)n2ccnc(N)c12.

What is the InChIKey of [5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone?

The InChIKey is XUVUMRRGCKRDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O3/c1-15(2)39-26-18(13-22-34-16(3)25-27(31)32-8-11-36(22)25)12-20(29)24(30)23(26)17-4-5-21(33-14-17)28(38)35-9-6-19(37)7-10-35/h4-5,8,11-12,14-15,19,37H,6-7,9-10,13H2,1-3H3,(H2,31,32).

What are the key properties of [5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone?

[5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 553.04 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[5-[(8-amino-1-methylimidazo[1,5-a]pyrazin-3-yl)methyl]-3-chloro-2-fluoro-6-propan-2-yloxyphenyl]-2-pyridinyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 134600728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).