benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate

C34H33F3N7O4+ — CID 90303861

IUPACbenzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)=N2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H32F3N7O4/c1-47-21-27-12-11-25(19-43(27)33(46)48-20-22-5-3-2-4-6-22)30-28-18-39-15-16-44(28,38)31(42-30)23-7-9-24(10-8-23)32(45)41-29-17-26(13-14-40-29)34(35,36)37/h2-10,13-18,25,27H,11-12,19-21,38H2,1H3/p+1
InChIKeyWDJJEFRAMOCADY-UHFFFAOYSA-O
MW660.68 g/mol
LogP5.63
Rot. Bonds8

About benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate

benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate (PubChem CID 90303861) has the molecular formula C34H33F3N7O4+ and a molecular weight of 660.68 g/mol. Its IUPAC name is benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate
PubChem CID90303861
Molecular FormulaC34H33F3N7O4+
Molecular Weight660.68 g/mol
Exact Mass660.25
IUPAC Namebenzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate
SMILESCOCC1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)=N2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C34H32F3N7O4/c1-47-21-27-12-11-25(19-43(27)33(46)48-20-22-5-3-2-4-6-22)30-28-18-39-15-16-44(28,38)31(42-30)23-7-9-24(10-8-23)32(45)41-29-17-26(13-14-40-29)34(35,36)37/h2-10,13-18,25,27H,11-12,19-21,38H2,1H3/p+1
InChIKeyWDJJEFRAMOCADY-UHFFFAOYSA-O
XLogP5.63
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate (CID 90303861) is benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate is COCC1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)=N2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate?
The InChIKey is WDJJEFRAMOCADY-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H32F3N7O4/c1-47-21-27-12-11-25(19-43(27)33(46)48-20-22-5-3-2-4-6-22)30-28-18-39-15-16-44(28,38)31(42-30)23-7-9-24(10-8-23)32(45)41-29-17-26(13-14-40-29)34(35,36)37/h2-10,13-18,25,27H,11-12,19-21,38H2,1H3/p+1.
What are the key properties of benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate?
benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate has a molecular weight of 660.68 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(methoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 90303861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).