2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one

C29H26F7N7O2 — CID 135155694

IUPAC2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one
SMILESNC1=NC(CCC2CC2)(c2cccc(F)c2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c1
InChIInChI=1S/C29H26F7N7O2/c30-19-3-1-2-18(13-19)27(9-8-16-4-5-16)25(45)43(26(37)38-27)14-17-6-7-21(28(31,32)33)20(12-17)23(44)41-10-11-42-22(15-41)39-40-24(42)29(34,35)36/h1-3,6-7,12-13,16H,4-5,8-11,14-15H2,(H2,37,38)
InChIKeyNDPAFRONYKTRNN-UHFFFAOYSA-N
MW637.56 g/mol
LogP4.85
Rot. Bonds7

About 2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one

2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one (PubChem CID 135155694) has the molecular formula C29H26F7N7O2 and a molecular weight of 637.56 g/mol. Its IUPAC name is 2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one
PubChem CID135155694
Molecular FormulaC29H26F7N7O2
Molecular Weight637.56 g/mol
Exact Mass637.20
IUPAC Name2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one
SMILESNC1=NC(CCC2CC2)(c2cccc(F)c2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c1
InChIInChI=1S/C29H26F7N7O2/c30-19-3-1-2-18(13-19)27(9-8-16-4-5-16)25(45)43(26(37)38-27)14-17-6-7-21(28(31,32)33)20(12-17)23(44)41-10-11-42-22(15-41)39-40-24(42)29(34,35)36/h1-3,6-7,12-13,16H,4-5,8-11,14-15H2,(H2,37,38)
InChIKeyNDPAFRONYKTRNN-UHFFFAOYSA-N
XLogP4.85
TPSA109.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one?
The IUPAC name of 2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one (CID 135155694) is 2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one is NC1=NC(CCC2CC2)(c2cccc(F)c2)C(=O)N1Cc1ccc(C(F)(F)F)c(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c1.
What is the InChIKey of 2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one?
The InChIKey is NDPAFRONYKTRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F7N7O2/c30-19-3-1-2-18(13-19)27(9-8-16-4-5-16)25(45)43(26(37)38-27)14-17-6-7-21(28(31,32)33)20(12-17)23(44)41-10-11-42-22(15-41)39-40-24(42)29(34,35)36/h1-3,6-7,12-13,16H,4-5,8-11,14-15H2,(H2,37,38).
What are the key properties of 2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one?
2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one has a molecular weight of 637.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-cyclopropylethyl)-5-(3-fluorophenyl)-3-[[4-(trifluoromethyl)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]imidazol-4-one is sourced from PubChem (CID 135155694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).