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

C34H26F7N9O2 — CID 135155883

IUPAC(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-([1,2,4]triazolo[1,5-a]pyridin-6-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(-c4ccc5ncnn5c4)nc3C2)c1
InChIInChI=1S/C34H26F7N9O2/c35-23-6-4-22(5-7-23)32(10-1-11-33(36,37)38)30(52)49(31(42)47-32)14-19-2-8-25(34(39,40)41)24(12-19)29(51)48-15-21-13-43-28(46-26(21)17-48)20-3-9-27-44-18-45-50(27)16-20/h2-9,12-13,16,18H,1,10-11,14-15,17H2,(H2,42,47)/t32-/m1/s1
InChIKeyHIXTVNULXOQKNI-JGCGQSQUSA-N
MW725.63 g/mol
LogP5.79
Rot. Bonds8

About (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-([1,2,4]triazolo[1,5-a]pyridin-6-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-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (PubChem CID 135155883) has the molecular formula C34H26F7N9O2 and a molecular weight of 725.63 g/mol. Its IUPAC name is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-([1,2,4]triazolo[1,5-a]pyridin-6-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-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one
PubChem CID135155883
Molecular FormulaC34H26F7N9O2
Molecular Weight725.63 g/mol
Exact Mass725.21
IUPAC Name(5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-([1,2,4]triazolo[1,5-a]pyridin-6-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(-c4ccc5ncnn5c4)nc3C2)c1
InChIInChI=1S/C34H26F7N9O2/c35-23-6-4-22(5-7-23)32(10-1-11-33(36,37)38)30(52)49(31(42)47-32)14-19-2-8-25(34(39,40)41)24(12-19)29(51)48-15-21-13-43-28(46-26(21)17-48)20-3-9-27-44-18-45-50(27)16-20/h2-9,12-13,16,18H,1,10-11,14-15,17H2,(H2,42,47)/t32-/m1/s1
InChIKeyHIXTVNULXOQKNI-JGCGQSQUSA-N
XLogP5.79
TPSA134.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-([1,2,4]triazolo[1,5-a]pyridin-6-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-([1,2,4]triazolo[1,5-a]pyridin-6-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-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazol-4-one (CID 135155883) is (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-([1,2,4]triazolo[1,5-a]pyridin-6-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-([1,2,4]triazolo[1,5-a]pyridin-6-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-([1,2,4]triazolo[1,5-a]pyridin-6-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(-c4ccc5ncnn5c4)nc3C2)c1.
What is the InChIKey of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-([1,2,4]triazolo[1,5-a]pyridin-6-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 HIXTVNULXOQKNI-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H26F7N9O2/c35-23-6-4-22(5-7-23)32(10-1-11-33(36,37)38)30(52)49(31(42)47-32)14-19-2-8-25(34(39,40)41)24(12-19)29(51)48-15-21-13-43-28(46-26(21)17-48)20-3-9-27-44-18-45-50(27)16-20/h2-9,12-13,16,18H,1,10-11,14-15,17H2,(H2,42,47)/t32-/m1/s1.
What are the key properties of (5R)-2-amino-5-(4-fluorophenyl)-3-[[3-[2-([1,2,4]triazolo[1,5-a]pyridin-6-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-([1,2,4]triazolo[1,5-a]pyridin-6-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 725.63 g/mol, XLogP of 5.79, 8 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-([1,2,4]triazolo[1,5-a]pyridin-6-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 135155883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).