N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide

C22H15F6N5O5 — CID 156646443

IUPACN-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide
SMILESNc1ncc(F)n2c(C(O)(O)O)nc(-c3ccc(NC(=O)C(O)c4cc(F)cc(C(F)(F)F)c4)cc3F)c12
InChIInChI=1S/C22H15F6N5O5/c23-10-4-8(3-9(5-10)21(26,27)28)17(34)19(35)31-11-1-2-12(13(24)6-11)15-16-18(29)30-7-14(25)33(16)20(32-15)22(36,37)38/h1-7,17,34,36-38H,(H2,29,30)(H,31,35)
InChIKeyUTDIUWSEDKCGBB-UHFFFAOYSA-N
MW543.38 g/mol
LogP2.17
Rot. Bonds5

About N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide

N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide (PubChem CID 156646443) has the molecular formula C22H15F6N5O5 and a molecular weight of 543.38 g/mol. Its IUPAC name is N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide
PubChem CID156646443
Molecular FormulaC22H15F6N5O5
Molecular Weight543.38 g/mol
Exact Mass543.10
IUPAC NameN-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide
SMILESNc1ncc(F)n2c(C(O)(O)O)nc(-c3ccc(NC(=O)C(O)c4cc(F)cc(C(F)(F)F)c4)cc3F)c12
InChIInChI=1S/C22H15F6N5O5/c23-10-4-8(3-9(5-10)21(26,27)28)17(34)19(35)31-11-1-2-12(13(24)6-11)15-16-18(29)30-7-14(25)33(16)20(32-15)22(36,37)38/h1-7,17,34,36-38H,(H2,29,30)(H,31,35)
InChIKeyUTDIUWSEDKCGBB-UHFFFAOYSA-N
XLogP2.17
TPSA166.23 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.38
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide?
The IUPAC name of N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide (CID 156646443) is N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide?
The canonical SMILES for N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide is Nc1ncc(F)n2c(C(O)(O)O)nc(-c3ccc(NC(=O)C(O)c4cc(F)cc(C(F)(F)F)c4)cc3F)c12.
What is the InChIKey of N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide?
The InChIKey is UTDIUWSEDKCGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N5O5/c23-10-4-8(3-9(5-10)21(26,27)28)17(34)19(35)31-11-1-2-12(13(24)6-11)15-16-18(29)30-7-14(25)33(16)20(32-15)22(36,37)38/h1-7,17,34,36-38H,(H2,29,30)(H,31,35).
What are the key properties of N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide?
N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide has a molecular weight of 543.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-amino-5-fluoro-3-(trihydroxymethyl)imidazo[1,5-a]pyrazin-1-yl]-3-fluorophenyl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetamide is sourced from PubChem (CID 156646443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).