4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

C35H40F3N11O2 — CID 153291396

IUPAC4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H]1CC(NCCOCCN2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)CCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C35H40F3N11O2/c1-4-25-16-24(10-12-49(25)26-7-6-23(18-39)28(17-26)35(36,37)38)40-11-14-51-15-13-47-20-31(50)48(5-2)34-33(47)41-19-30(45-34)27-8-9-29(44-22(27)3)32-42-21-43-46-32/h6-9,17,19,21,24-25,40H,4-5,10-16,20H2,1-3H3,(H,42,43,46)/t24?,25-/m0/s1
InChIKeyXZPUGCZIDXLXNO-BBMPLOMVSA-N
MW703.77 g/mol
LogP4.75
Rot. Bonds12

About 4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 153291396) has the molecular formula C35H40F3N11O2 and a molecular weight of 703.77 g/mol. Its IUPAC name is 4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID153291396
Molecular FormulaC35H40F3N11O2
Molecular Weight703.77 g/mol
Exact Mass703.33
IUPAC Name4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H]1CC(NCCOCCN2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)CCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C35H40F3N11O2/c1-4-25-16-24(10-12-49(25)26-7-6-23(18-39)28(17-26)35(36,37)38)40-11-14-51-15-13-47-20-31(50)48(5-2)34-33(47)41-19-30(45-34)27-8-9-29(44-22(27)3)32-42-21-43-46-32/h6-9,17,19,21,24-25,40H,4-5,10-16,20H2,1-3H3,(H,42,43,46)/t24?,25-/m0/s1
InChIKeyXZPUGCZIDXLXNO-BBMPLOMVSA-N
XLogP4.75
TPSA152.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.77
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 153291396) is 4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC[C@H]1CC(NCCOCCN2CC(=O)N(CC)c3nc(-c4ccc(-c5ncn[nH]5)nc4C)cnc32)CCN1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XZPUGCZIDXLXNO-BBMPLOMVSA-N. The full InChI is InChI=1S/C35H40F3N11O2/c1-4-25-16-24(10-12-49(25)26-7-6-23(18-39)28(17-26)35(36,37)38)40-11-14-51-15-13-47-20-31(50)48(5-2)34-33(47)41-19-30(45-34)27-8-9-29(44-22(27)3)32-42-21-43-46-32/h6-9,17,19,21,24-25,40H,4-5,10-16,20H2,1-3H3,(H,42,43,46)/t24?,25-/m0/s1.
What are the key properties of 4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 703.77 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-ethyl-4-[2-[2-[5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-6-oxo-7H-pyrazino[2,3-b]pyrazin-8-yl]ethoxy]ethylamino]piperidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 153291396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).