4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H29F3N7O3+ — CID 90311621

About 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90311621) has the molecular formula C28H29F3N7O3+ and a molecular weight of 568.58 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 90311621
• Molecular Formula: C28H29F3N7O3+
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.23
• IUPAC Name: 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CCC(=O)N1CCC[C@@H](C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC)=N2)C1
• InChI: InChI=1S/C28H28F3N7O3/c1-3-24(39)37-11-4-5-18(16-37)25-21-15-33-10-12-38(21,32)26(36-25)20-7-6-17(13-22(20)41-2)27(40)35-23-14-19(8-9-34-23)28(29,30)31/h6-10,12-15,18H,3-5,11,16,32H2,1-2H3/p+1/t18-,38?/m1/s1
• InChIKey: NLOPDJCATDKUQU-CSTFOYFXSA-O
• XLogP: 4.23
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	4.23
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-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90311621) is 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CCC[C@@H](C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC)=N2)C1.

What is the InChIKey of 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is NLOPDJCATDKUQU-CSTFOYFXSA-O. The full InChI is InChI=1S/C28H28F3N7O3/c1-3-24(39)37-11-4-5-18(16-37)25-21-15-33-10-12-38(21,32)26(36-25)20-7-6-17(13-22(20)41-2)27(40)35-23-14-19(8-9-34-23)28(29,30)31/h6-10,12-15,18H,3-5,11,16,32H2,1-2H3/p+1/t18-,38?/m1/s1.

What are the key properties of 4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[4-amino-1-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 568.58 g/mol, XLogP of 4.23, 6 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-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90311621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).