2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide

C28H28ClFN8O — CID 88944953

About 2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide

2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide (PubChem CID 88944953) has the molecular formula C28H28ClFN8O and a molecular weight of 547.04 g/mol. Its IUPAC name is 2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
• PubChem CID: 88944953
• Molecular Formula: C28H28ClFN8O
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
• SMILES: Nc1nc(Cl)c(CC(=O)NCC2CCC(c3nc(-c4cc5ccccc5[nH]4)c4c(N)nccn34)CC2)cc1F
• InChI: InChI=1S/C28H28ClFN8O/c29-25-18(11-19(30)26(31)37-25)13-22(39)34-14-15-5-7-16(8-6-15)28-36-23(24-27(32)33-9-10-38(24)28)21-12-17-3-1-2-4-20(17)35-21/h1-4,9-12,15-16,35H,5-8,13-14H2,(H2,31,37)(H2,32,33)(H,34,39)
• InChIKey: NXICUPNXMAOVTF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 140.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide?

The IUPAC name of 2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide (CID 88944953) is 2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide.

What is the SMILES notation for 2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide?

The canonical SMILES for 2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide is Nc1nc(Cl)c(CC(=O)NCC2CCC(c3nc(-c4cc5ccccc5[nH]4)c4c(N)nccn34)CC2)cc1F.

What is the InChIKey of 2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide?

The InChIKey is NXICUPNXMAOVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN8O/c29-25-18(11-19(30)26(31)37-25)13-22(39)34-14-15-5-7-16(8-6-15)28-36-23(24-27(32)33-9-10-38(24)28)21-12-17-3-1-2-4-20(17)35-21/h1-4,9-12,15-16,35H,5-8,13-14H2,(H2,31,37)(H2,32,33)(H,34,39).

What are the key properties of 2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide?

2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide has a molecular weight of 547.04 g/mol, XLogP of 4.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-amino-2-chloro-5-fluoro-3-pyridinyl)-N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 88944953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).