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

C36H28F7N9O2 — CID 135155860

IUPAC(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[3-(triazol-2-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
SMILESNC1=N[C@](CCCC(F)(F)F)(c2ccc(F)cc2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2Cc3cnc(-c4cccc(-n5nccn5)c4)nc3C2)c1
InChIInChI=1S/C36H28F7N9O2/c37-25-8-6-24(7-9-25)34(11-2-12-35(38,39)40)32(54)51(33(44)49-34)18-21-5-10-28(36(41,42)43)27(15-21)31(53)50-19-23-17-45-30(48-29(23)20-50)22-3-1-4-26(16-22)52-46-13-14-47-52/h1,3-10,13-17H,2,11-12,18-20H2,(H2,44,49)/t34-/m1/s1
InChIKeyAXNWYXQRVOYZSJ-UUWRZZSWSA-N
MW751.67 g/mol
LogP6.32
Rot. Bonds9

About (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[3-(triazol-2-yl)phenyl]-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-[3-(triazol-2-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (PubChem CID 135155860) has the molecular formula C36H28F7N9O2 and a molecular weight of 751.67 g/mol. Its IUPAC name is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[3-(triazol-2-yl)phenyl]-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-[3-(triazol-2-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
PubChem CID135155860
Molecular FormulaC36H28F7N9O2
Molecular Weight751.67 g/mol
Exact Mass751.23
IUPAC Name(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[3-(triazol-2-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
SMILESNC1=N[C@](CCCC(F)(F)F)(c2ccc(F)cc2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2Cc3cnc(-c4cccc(-n5nccn5)c4)nc3C2)c1
InChIInChI=1S/C36H28F7N9O2/c37-25-8-6-24(7-9-25)34(11-2-12-35(38,39)40)32(54)51(33(44)49-34)18-21-5-10-28(36(41,42)43)27(15-21)31(53)50-19-23-17-45-30(48-29(23)20-50)22-3-1-4-26(16-22)52-46-13-14-47-52/h1,3-10,13-17H,2,11-12,18-20H2,(H2,44,49)/t34-/m1/s1
InChIKeyAXNWYXQRVOYZSJ-UUWRZZSWSA-N
XLogP6.32
TPSA135.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.67
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[3-(triazol-2-yl)phenyl]-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-[3-(triazol-2-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (CID 135155860) is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[3-(triazol-2-yl)phenyl]-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-[3-(triazol-2-yl)phenyl]-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-[3-(triazol-2-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one is NC1=N[C@](CCCC(F)(F)F)(c2ccc(F)cc2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2Cc3cnc(-c4cccc(-n5nccn5)c4)nc3C2)c1.
What is the InChIKey of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[3-(triazol-2-yl)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?
The InChIKey is AXNWYXQRVOYZSJ-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H28F7N9O2/c37-25-8-6-24(7-9-25)34(11-2-12-35(38,39)40)32(54)51(33(44)49-34)18-21-5-10-28(36(41,42)43)27(15-21)31(53)50-19-23-17-45-30(48-29(23)20-50)22-3-1-4-26(16-22)52-46-13-14-47-52/h1,3-10,13-17H,2,11-12,18-20H2,(H2,44,49)/t34-/m1/s1.
What are the key properties of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[3-(triazol-2-yl)phenyl]-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-[3-(triazol-2-yl)phenyl]-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 751.67 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[3-(triazol-2-yl)phenyl]-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 135155860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).