(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one

C36H31F7N8O2 — CID 146439277

IUPAC(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
SMILESC/N=C/Cc1ccc(-c2ncc3c(n2)CN(C(=O)c2cc(CN4C(=O)[C@@](CCCC(F)(F)F)(c5ccc(F)cc5)N=C4N)ccc2C(F)(F)F)C3)cn1
InChIInChI=1S/C36H31F7N8O2/c1-45-14-11-26-9-4-22(16-46-26)30-47-17-23-19-50(20-29(23)48-30)31(52)27-15-21(3-10-28(27)36(41,42)43)18-51-32(53)34(49-33(51)44,12-2-13-35(38,39)40)24-5-7-25(37)8-6-24/h3-10,14-17H,2,11-13,18-20H2,1H3,(H2,44,49)/b45-14+/t34-/m1/s1
InChIKeyBHUVWSZQZKAMNM-JECIIBSGSA-N
MW740.68 g/mol
LogP6.38
Rot. Bonds10

About (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one

(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (PubChem CID 146439277) has the molecular formula C36H31F7N8O2 and a molecular weight of 740.68 g/mol. Its IUPAC name is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
PubChem CID146439277
Molecular FormulaC36H31F7N8O2
Molecular Weight740.68 g/mol
Exact Mass740.25
IUPAC Name(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
SMILESC/N=C/Cc1ccc(-c2ncc3c(n2)CN(C(=O)c2cc(CN4C(=O)[C@@](CCCC(F)(F)F)(c5ccc(F)cc5)N=C4N)ccc2C(F)(F)F)C3)cn1
InChIInChI=1S/C36H31F7N8O2/c1-45-14-11-26-9-4-22(16-46-26)30-47-17-23-19-50(20-29(23)48-30)31(52)27-15-21(3-10-28(27)36(41,42)43)18-51-32(53)34(49-33(51)44,12-2-13-35(38,39)40)24-5-7-25(37)8-6-24/h3-10,14-17H,2,11-13,18-20H2,1H3,(H2,44,49)/b45-14+/t34-/m1/s1
InChIKeyBHUVWSZQZKAMNM-JECIIBSGSA-N
XLogP6.38
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.68
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?
The IUPAC name of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (CID 146439277) is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one is C/N=C/Cc1ccc(-c2ncc3c(n2)CN(C(=O)c2cc(CN4C(=O)[C@@](CCCC(F)(F)F)(c5ccc(F)cc5)N=C4N)ccc2C(F)(F)F)C3)cn1.
What is the InChIKey of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?
The InChIKey is BHUVWSZQZKAMNM-JECIIBSGSA-N. The full InChI is InChI=1S/C36H31F7N8O2/c1-45-14-11-26-9-4-22(16-46-26)30-47-17-23-19-50(20-29(23)48-30)31(52)27-15-21(3-10-28(27)36(41,42)43)18-51-32(53)34(49-33(51)44,12-2-13-35(38,39)40)24-5-7-25(37)8-6-24/h3-10,14-17H,2,11-13,18-20H2,1H3,(H2,44,49)/b45-14+/t34-/m1/s1.
What are the key properties of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?
(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one has a molecular weight of 740.68 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[6-(2-methyliminoethyl)-3-pyridinyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one is sourced from PubChem (CID 146439277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).