(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

C27H28F3N8O3+ — CID 90283112

IUPAC(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
SMILESCNC(=O)N1C[C@H](C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)=N2)CC[C@H]1CO
InChIInChI=1S/C27H27F3N8O3/c1-32-26(41)37-14-18(6-7-20(37)15-39)23-21-13-33-10-11-38(21,31)24(36-23)16-2-4-17(5-3-16)25(40)35-22-12-19(8-9-34-22)27(28,29)30/h2-5,8-13,18,20,39H,6-7,14-15,31H2,1H3,(H-,32,34,35,40,41)/p+1/t18-,20+,38?/m1/s1
InChIKeyWGVFGJNJNWGBTM-BNHDSMINSA-O
MW569.57 g/mol
LogP2.98
Rot. Bonds5

About (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

(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 (PubChem CID 90283112) has the molecular formula C27H28F3N8O3+ and a molecular weight of 569.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90283112
Molecular FormulaC27H28F3N8O3+
Molecular Weight569.57 g/mol
Exact Mass569.22
IUPAC Name(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
SMILESCNC(=O)N1C[C@H](C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)=N2)CC[C@H]1CO
InChIInChI=1S/C27H27F3N8O3/c1-32-26(41)37-14-18(6-7-20(37)15-39)23-21-13-33-10-11-38(21,31)24(36-23)16-2-4-17(5-3-16)25(40)35-22-12-19(8-9-34-22)27(28,29)30/h2-5,8-13,18,20,39H,6-7,14-15,31H2,1H3,(H-,32,34,35,40,41)/p+1/t18-,20+,38?/m1/s1
InChIKeyWGVFGJNJNWGBTM-BNHDSMINSA-O
XLogP2.98
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.57
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-1-[(3R,6R)-6-(methoxymethyl)-1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311536
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
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
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-[(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-[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-[(2R)-4-(2-methoxyacetyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89389161
4-[4-amino-1-[3-(methoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387532
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-[4-(2-methoxyethyl)morpholin-2-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90311609
4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387574

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)N1C[C@H](C2=C3C=NC=C[N+]3(N)C(c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)=N2)CC[C@H]1CO.
What is the InChIKey of (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?
The InChIKey is WGVFGJNJNWGBTM-BNHDSMINSA-O. The full InChI is InChI=1S/C27H27F3N8O3/c1-32-26(41)37-14-18(6-7-20(37)15-39)23-21-13-33-10-11-38(21,31)24(36-23)16-2-4-17(5-3-16)25(40)35-22-12-19(8-9-34-22)27(28,29)30/h2-5,8-13,18,20,39H,6-7,14-15,31H2,1H3,(H-,32,34,35,40,41)/p+1/t18-,20+,38?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 569.57 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90283112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).