N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C29H29F2N5O3 — CID 169023605

About N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 169023605) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• PubChem CID: 169023605
• Molecular Formula: C29H29F2N5O3
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
• SMILES: Cc1cc(NC(=O)c2ccc(C3CC3)cc2F)c(F)cc1-c1nc(C2CCC(CO)OC2)n2ccnc(N)c12
• InChI: InChI=1S/C29H29F2N5O3/c1-15-10-24(34-29(38)20-7-5-17(11-22(20)30)16-2-3-16)23(31)12-21(15)25-26-27(32)33-8-9-36(26)28(35-25)18-4-6-19(13-37)39-14-18/h5,7-12,16,18-19,37H,2-4,6,13-14H2,1H3,(H2,32,33)(H,34,38)
• InChIKey: PQSUWINTZMOGGQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 114.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The IUPAC name of N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 169023605) is N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

What is the SMILES notation for N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The canonical SMILES for N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is Cc1cc(NC(=O)c2ccc(C3CC3)cc2F)c(F)cc1-c1nc(C2CCC(CO)OC2)n2ccnc(N)c12.

What is the InChIKey of N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

The InChIKey is PQSUWINTZMOGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-15-10-24(34-29(38)20-7-5-17(11-22(20)30)16-2-3-16)23(31)12-21(15)25-26-27(32)33-8-9-36(26)28(35-25)18-4-6-19(13-37)39-14-18/h5,7-12,16,18-19,37H,2-4,6,13-14H2,1H3,(H2,32,33)(H,34,38).

What are the key properties of N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?

N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 533.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[8-amino-3-[6-(hydroxymethyl)oxan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-2-fluoro-5-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 169023605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).