4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide

C22H21FN7O+ — CID 90186116

IUPAC4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide
SMILESN[N+]12C=CN=CC1=C(C1CCCN1)N=C2c1ccc(C(=O)Nc2cc(F)ccn2)cc1
InChIInChI=1S/C22H20FN7O/c23-16-7-9-27-19(12-16)28-22(31)15-5-3-14(4-6-15)21-29-20(17-2-1-8-26-17)18-13-25-10-11-30(18,21)24/h3-7,9-13,17,26H,1-2,8,24H2/p+1
InChIKeyKPEDZPRJUZIOBQ-UHFFFAOYSA-O
MW418.46 g/mol
LogP2.44
Rot. Bonds4

About 4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide

4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide (PubChem CID 90186116) has the molecular formula C22H21FN7O+ and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide
PubChem CID90186116
Molecular FormulaC22H21FN7O+
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide
SMILESN[N+]12C=CN=CC1=C(C1CCCN1)N=C2c1ccc(C(=O)Nc2cc(F)ccn2)cc1
InChIInChI=1S/C22H20FN7O/c23-16-7-9-27-19(12-16)28-22(31)15-5-3-14(4-6-15)21-29-20(17-2-1-8-26-17)18-13-25-10-11-30(18,21)24/h3-7,9-13,17,26H,1-2,8,24H2/p+1
InChIKeyKPEDZPRJUZIOBQ-UHFFFAOYSA-O
XLogP2.44
TPSA104.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-piperidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide
CID 89389147
4-[4-amino-1-(oxolan-3-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-cyano-2-pyridinyl)benzamide
CID 89387520
4-(4-amino-1-thiomorpholin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 89387574
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-(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-(6-azaspiro[2.5]octan-2-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-pyridin-2-ylbenzamide
CID 89387365
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-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 90311762
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
3-amino-5-[4-[(4-fluoro-2-pyridinyl)carbamoyl]phenyl]-2-pyrrolidin-2-ylimidazole-4-carboxamide
CID 175076082
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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide?
The IUPAC name of 4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide (CID 90186116) is 4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide.
What is the SMILES notation for 4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide?
The canonical SMILES for 4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide is N[N+]12C=CN=CC1=C(C1CCCN1)N=C2c1ccc(C(=O)Nc2cc(F)ccn2)cc1.
What is the InChIKey of 4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide?
The InChIKey is KPEDZPRJUZIOBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20FN7O/c23-16-7-9-27-19(12-16)28-22(31)15-5-3-14(4-6-15)21-29-20(17-2-1-8-26-17)18-13-25-10-11-30(18,21)24/h3-7,9-13,17,26H,1-2,8,24H2/p+1.
What are the key properties of 4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide?
4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide has a molecular weight of 418.46 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1-pyrrolidin-2-ylimidazo[1,5-a]pyrazin-4-ium-3-yl)-N-(4-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 90186116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).