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

C36H38F6N10O2 — CID 153291457

IUPAC5-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-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(CCCCCCn1c(=O)cc(C(F)(F)F)c3cc(N(CC(C)C)CC(F)(F)F)ccc31)C(=O)CN2
InChIInChI=1S/C36H38F6N10O2/c1-21(2)18-50(19-35(37,38)39)23-8-11-29-25(14-23)26(36(40,41)42)15-30(53)51(29)12-6-4-5-7-13-52-31(54)17-44-33-34(52)48-28(16-43-33)24-9-10-27(47-22(24)3)32-45-20-46-49-32/h8-11,14-16,20-21H,4-7,12-13,17-19H2,1-3H3,(H,43,44)(H,45,46,49)
InChIKeyKVGUOZLSRCDMSG-UHFFFAOYSA-N
MW756.76 g/mol
LogP7.01
Rot. Bonds13

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

5-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (PubChem CID 153291457) has the molecular formula C36H38F6N10O2 and a molecular weight of 756.76 g/mol. Its IUPAC name is 5-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-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-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
PubChem CID153291457
Molecular FormulaC36H38F6N10O2
Molecular Weight756.76 g/mol
Exact Mass756.31
IUPAC Name5-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-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(CCCCCCn1c(=O)cc(C(F)(F)F)c3cc(N(CC(C)C)CC(F)(F)F)ccc31)C(=O)CN2
InChIInChI=1S/C36H38F6N10O2/c1-21(2)18-50(19-35(37,38)39)23-8-11-29-25(14-23)26(36(40,41)42)15-30(53)51(29)12-6-4-5-7-13-52-31(54)17-44-33-34(52)48-28(16-43-33)24-9-10-27(47-22(24)3)32-45-20-46-49-32/h8-11,14-16,20-21H,4-7,12-13,17-19H2,1-3H3,(H,43,44)(H,45,46,49)
InChIKeyKVGUOZLSRCDMSG-UHFFFAOYSA-N
XLogP7.01
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.76
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-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-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-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-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one (CID 153291457) is 5-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-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-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-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-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-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(CCCCCCn1c(=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-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-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 KVGUOZLSRCDMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F6N10O2/c1-21(2)18-50(19-35(37,38)39)23-8-11-29-25(14-23)26(36(40,41)42)15-30(53)51(29)12-6-4-5-7-13-52-31(54)17-44-33-34(52)48-28(16-43-33)24-9-10-27(47-22(24)3)32-45-20-46-49-32/h8-11,14-16,20-21H,4-7,12-13,17-19H2,1-3H3,(H,43,44)(H,45,46,49).
What are the key properties of 5-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one?
5-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-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 756.76 g/mol, XLogP of 7.01, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-2-oxo-4-(trifluoromethyl)quinolin-1-yl]hexyl]-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 153291457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).