(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone

C19H16F3N3O3S — CID 24836810

IUPAC(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(C(O)(O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2
InChIKeyOFBFUNBBOQCNFX-UHFFFAOYSA-N
MW423.42 g/mol
LogP2.97
Rot. Bonds3

About (3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone

(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone (PubChem CID 24836810) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is (3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone
PubChem CID24836810
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(C(O)(O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1
InChIInChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2
InChIKeyOFBFUNBBOQCNFX-UHFFFAOYSA-N
XLogP2.97
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone?
The IUPAC name of (3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone (CID 24836810) is (3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone.
What is the SMILES notation for (3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone?
The canonical SMILES for (3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone is O=C(c1ccc(C(O)(O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1.
What is the InChIKey of (3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone?
The InChIKey is OFBFUNBBOQCNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2.
What are the key properties of (3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone?
(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone has a molecular weight of 423.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxyethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 24836810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).