4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H26F3N6O2+ — CID 89389106

IUPAC4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)N1CCCCC1C1=C2C=NC=C[N+]2(C)C(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)=N1
InChIInChI=1S/C28H25F3N6O2/c1-3-24(38)36-14-5-4-6-21(36)25-22-17-32-13-15-37(22,2)26(35-25)18-7-9-19(10-8-18)27(39)34-23-16-20(11-12-33-23)28(29,30)31/h3,7-13,15-17,21H,1,4-6,14H2,2H3/p+1
InChIKeyBVLBUDMSYJZLCT-UHFFFAOYSA-O
MW535.55 g/mol
LogP4.89
Rot. Bonds5

About 4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 89389106) has the molecular formula C28H26F3N6O2+ and a molecular weight of 535.55 g/mol. Its IUPAC name is 4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID89389106
Molecular FormulaC28H26F3N6O2+
Molecular Weight535.55 g/mol
Exact Mass535.21
IUPAC Name4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC=CC(=O)N1CCCCC1C1=C2C=NC=C[N+]2(C)C(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)=N1
InChIInChI=1S/C28H25F3N6O2/c1-3-24(38)36-14-5-4-6-21(36)25-22-17-32-13-15-37(22,2)26(35-25)18-7-9-19(10-8-18)27(39)34-23-16-20(11-12-33-23)28(29,30)31/h3,7-13,15-17,21H,1,4-6,14H2,2H3/p+1
InChIKeyBVLBUDMSYJZLCT-UHFFFAOYSA-O
XLogP4.89
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethyl-2-pyridinyl)-4-[4-methyl-1-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]benzamide
CID 89389221
4-[4-amino-1-(2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118356785
4-[4-amino-1-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389424
4-[8-amino-3-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 78131293
4-[4-amino-1-(1-cyclopropylsulfonylpiperidin-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387430
(2S,5R)-5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-2-(hydroxymethyl)-N-methylpiperidine-1-carboxamide
CID 90283112
4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387257
4-[4-amino-1-[1-[(E)-4-methoxybut-2-enoyl]azepan-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89389630
4-[4-amino-1-[(3R,8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283156
4-[4-amino-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
CID 90186165
4-[4-amino-1-[(6R,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283874
4-[1-[(7R,9aS)-2-ethyl-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]-4-aminoimidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283551

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 89389106) is 4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=CC(=O)N1CCCCC1C1=C2C=NC=C[N+]2(C)C(c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)=N1.
What is the InChIKey of 4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is BVLBUDMSYJZLCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H25F3N6O2/c1-3-24(38)36-14-5-4-6-21(36)25-22-17-32-13-15-37(22,2)26(35-25)18-7-9-19(10-8-18)27(39)34-23-16-20(11-12-33-23)28(29,30)31/h3,7-13,15-17,21H,1,4-6,14H2,2H3/p+1.
What are the key properties of 4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 535.55 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-1-(1-prop-2-enoylpiperidin-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 89389106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).