(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one

C37H36F7N9O3 — CID 146000328

IUPAC(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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(-c4cnn(CCN5CCOCC5)c4)nc3C2)c1
InChIInChI=1S/C37H36F7N9O3/c38-27-5-3-26(4-6-27)35(8-1-9-36(39,40)41)33(55)53(34(45)49-35)19-23-2-7-29(37(42,43)44)28(16-23)32(54)51-20-24-17-46-31(48-30(24)22-51)25-18-47-52(21-25)11-10-50-12-14-56-15-13-50/h2-7,16-18,21H,1,8-15,19-20,22H2,(H2,45,49)/t35-/m1/s1
InChIKeyXRWNZTUHHYRBEH-PGUFJCEWSA-N
MW787.74 g/mol
LogP5.27
Rot. Bonds11

About (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (PubChem CID 146000328) has the molecular formula C37H36F7N9O3 and a molecular weight of 787.74 g/mol. Its IUPAC name is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
PubChem CID146000328
Molecular FormulaC37H36F7N9O3
Molecular Weight787.74 g/mol
Exact Mass787.28
IUPAC Name(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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(-c4cnn(CCN5CCOCC5)c4)nc3C2)c1
InChIInChI=1S/C37H36F7N9O3/c38-27-5-3-26(4-6-27)35(8-1-9-36(39,40)41)33(55)53(34(45)49-35)19-23-2-7-29(37(42,43)44)28(16-23)32(54)51-20-24-17-46-31(48-30(24)22-51)25-18-47-52(21-25)11-10-50-12-14-56-15-13-50/h2-7,16-18,21H,1,8-15,19-20,22H2,(H2,45,49)/t35-/m1/s1
InChIKeyXRWNZTUHHYRBEH-PGUFJCEWSA-N
XLogP5.27
TPSA135.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.74
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (CID 146000328) is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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(-c4cnn(CCN5CCOCC5)c4)nc3C2)c1.
What is the InChIKey of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one?
The InChIKey is XRWNZTUHHYRBEH-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H36F7N9O3/c38-27-5-3-26(4-6-27)35(8-1-9-36(39,40)41)33(55)53(34(45)49-35)19-23-2-7-29(37(42,43)44)28(16-23)32(54)51-20-24-17-46-31(48-30(24)22-51)25-18-47-52(21-25)11-10-50-12-14-56-15-13-50/h2-7,16-18,21H,1,8-15,19-20,22H2,(H2,45,49)/t35-/m1/s1.
What are the key properties of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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 787.74 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-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 146000328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).