(2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

C21H18F5N5O — CID 58178877

IUPAC(2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
SMILESN[C@H](C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1)C(F)(F)F
InChIInChI=1S/C21H18F5N5O/c22-13-3-1-12(2-4-13)17-19(28-15-7-5-14(23)6-8-15)31-10-9-30(11-16(31)29-17)20(32)18(27)21(24,25)26/h1-8,18,28H,9-11,27H2/t18-/m1/s1
InChIKeyNTVXVMHVNXQFOC-GOSISDBHSA-N
MW451.40 g/mol
LogP3.80
Rot. Bonds4

About (2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one

(2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (PubChem CID 58178877) has the molecular formula C21H18F5N5O and a molecular weight of 451.40 g/mol. Its IUPAC name is (2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
PubChem CID58178877
Molecular FormulaC21H18F5N5O
Molecular Weight451.40 g/mol
Exact Mass451.14
IUPAC Name(2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
SMILESN[C@H](C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1)C(F)(F)F
InChIInChI=1S/C21H18F5N5O/c22-13-3-1-12(2-4-13)17-19(28-15-7-5-14(23)6-8-15)31-10-9-30(11-16(31)29-17)20(32)18(27)21(24,25)26/h1-8,18,28H,9-11,27H2/t18-/m1/s1
InChIKeyNTVXVMHVNXQFOC-GOSISDBHSA-N
XLogP3.80
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one (CID 58178877) is (2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is N[C@H](C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2)C1)C(F)(F)F.
What is the InChIKey of (2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
The InChIKey is NTVXVMHVNXQFOC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18F5N5O/c22-13-3-1-12(2-4-13)17-19(28-15-7-5-14(23)6-8-15)31-10-9-30(11-16(31)29-17)20(32)18(27)21(24,25)26/h1-8,18,28H,9-11,27H2/t18-/m1/s1.
What are the key properties of (2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one?
(2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one has a molecular weight of 451.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3,3,3-trifluoro-1-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 58178877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).