4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide

C27H29FN7O3+ — CID 89387527

About 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide

4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 89387527) has the molecular formula C27H29FN7O3+ and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
• PubChem CID: 89387527
• Molecular Formula: C27H29FN7O3+
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.23
• IUPAC Name: 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
• SMILES: COCCC(=O)N1CCC[C@@H](C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4ccccn4)cc3F)=N2)C1
• InChI: InChI=1S/C27H28FN7O3/c1-38-14-9-24(36)34-12-4-5-19(17-34)25-22-16-30-11-13-35(22,29)26(33-25)20-8-7-18(15-21(20)28)27(37)32-23-6-2-3-10-31-23/h2-3,6-8,10-11,13,15-16,19H,4-5,9,12,14,17,29H2,1H3/p+1/t19-,35?/m1/s1
• InChIKey: PMYOFFGSEKNJOW-IMUJXVLNSA-O
• XLogP: 2.97
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide (CID 89387527) is 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide is COCCC(=O)N1CCC[C@@H](C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4ccccn4)cc3F)=N2)C1.

What is the InChIKey of 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide?

The InChIKey is PMYOFFGSEKNJOW-IMUJXVLNSA-O. The full InChI is InChI=1S/C27H28FN7O3/c1-38-14-9-24(36)34-12-4-5-19(17-34)25-22-16-30-11-13-35(22,29)26(33-25)20-8-7-18(15-21(20)28)27(37)32-23-6-2-3-10-31-23/h2-3,6-8,10-11,13,15-16,19H,4-5,9,12,14,17,29H2,1H3/p+1/t19-,35?/m1/s1.

What are the key properties of 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide?

4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide has a molecular weight of 518.57 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-1-(3-methoxypropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 89387527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).