5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

C35H36F6N10O3 — CID 153291391

IUPAC5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESCc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCCOCCn1c(=O)cc(C(F)(F)F)c3cc(N(CC(C)C)CC(F)(F)F)ccc31)C(=O)CN2
InChIInChI=1S/C35H36F6N10O3/c1-20(2)17-49(18-34(36,37)38)22-5-8-28-24(13-22)25(35(39,40)41)14-29(52)50(28)10-12-54-11-4-9-51-30(53)16-43-32-33(51)47-27(15-42-32)23-6-7-26(46-21(23)3)31-44-19-45-48-31/h5-8,13-15,19-20H,4,9-12,16-18H2,1-3H3,(H,42,43)(H,44,45,48)
InChIKeyCAQNJLLSCFMYFP-UHFFFAOYSA-N
MW758.73 g/mol
LogP5.86
Rot. Bonds13

About 5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one

5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (PubChem CID 153291391) has the molecular formula C35H36F6N10O3 and a molecular weight of 758.73 g/mol. Its IUPAC name is 5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
PubChem CID153291391
Molecular FormulaC35H36F6N10O3
Molecular Weight758.73 g/mol
Exact Mass758.29
IUPAC Name5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESCc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCCOCCn1c(=O)cc(C(F)(F)F)c3cc(N(CC(C)C)CC(F)(F)F)ccc31)C(=O)CN2
InChIInChI=1S/C35H36F6N10O3/c1-20(2)17-49(18-34(36,37)38)22-5-8-28-24(13-22)25(35(39,40)41)14-29(52)50(28)10-12-54-11-4-9-51-30(53)16-43-32-33(51)47-27(15-42-32)23-6-7-26(46-21(23)3)31-44-19-45-48-31/h5-8,13-15,19-20H,4,9-12,16-18H2,1-3H3,(H,42,43)(H,44,45,48)
InChIKeyCAQNJLLSCFMYFP-UHFFFAOYSA-N
XLogP5.86
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.73
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The IUPAC name of 5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (CID 153291391) is 5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one.
What is the SMILES notation for 5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The canonical SMILES for 5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is Cc1nc(-c2ncn[nH]2)ccc1-c1cnc2c(n1)N(CCCOCCn1c(=O)cc(C(F)(F)F)c3cc(N(CC(C)C)CC(F)(F)F)ccc31)C(=O)CN2.
What is the InChIKey of 5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
The InChIKey is CAQNJLLSCFMYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F6N10O3/c1-20(2)17-49(18-34(36,37)38)22-5-8-28-24(13-22)25(35(39,40)41)14-29(52)50(28)10-12-54-11-4-9-51-30(53)16-43-32-33(51)47-27(15-42-32)23-6-7-26(46-21(23)3)31-44-19-45-48-31/h5-8,13-15,19-20H,4,9-12,16-18H2,1-3H3,(H,42,43)(H,44,45,48).
What are the key properties of 5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one has a molecular weight of 758.73 g/mol, XLogP of 5.86, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]ethoxy]propyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one is sourced from PubChem (CID 153291391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).