N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine

C16H14F6N6O2 — CID 87490561

IUPACN-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine
SMILESCCN(c1cc(C(F)(F)F)ncc1[N+](=O)[O-])C1CNc2cc(C(F)(F)F)ncc2N1
InChIInChI=1S/C16H14F6N6O2/c1-2-27(10-4-13(16(20,21)22)25-6-11(10)28(29)30)14-7-23-8-3-12(15(17,18)19)24-5-9(8)26-14/h3-6,14,23,26H,2,7H2,1H3
InChIKeyGPRAUSFEIIUFNX-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.11
Rot. Bonds4

About N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine

N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine (PubChem CID 87490561) has the molecular formula C16H14F6N6O2 and a molecular weight of 436.32 g/mol. Its IUPAC name is N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine.

Molecular Properties

Compound NameN-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine
PubChem CID87490561
Molecular FormulaC16H14F6N6O2
Molecular Weight436.32 g/mol
Exact Mass436.11
IUPAC NameN-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine
SMILESCCN(c1cc(C(F)(F)F)ncc1[N+](=O)[O-])C1CNc2cc(C(F)(F)F)ncc2N1
InChIInChI=1S/C16H14F6N6O2/c1-2-27(10-4-13(16(20,21)22)25-6-11(10)28(29)30)14-7-23-8-3-12(15(17,18)19)24-5-9(8)26-14/h3-6,14,23,26H,2,7H2,1H3
InChIKeyGPRAUSFEIIUFNX-UHFFFAOYSA-N
XLogP4.11
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106750090
methyl 2-[ethyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]acetate
CID 106750113
3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile
CID 106748656
4-methyl-5-nitro-2-(trifluoromethyl)pyridine
CID 53414275
5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749939
N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol
CID 106750079
5-nitro-4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine
CID 106750147
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-prop-2-enylamino]ethanol
CID 106750095
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
5-nitro-4-[(3S)-piperidin-3-yl]oxy-2-(trifluoromethyl)pyridine
CID 106750141
[1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanamine
CID 106749784

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine?
The IUPAC name of N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine (CID 87490561) is N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine.
What is the SMILES notation for N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine?
The canonical SMILES for N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine is CCN(c1cc(C(F)(F)F)ncc1[N+](=O)[O-])C1CNc2cc(C(F)(F)F)ncc2N1.
What is the InChIKey of N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine?
The InChIKey is GPRAUSFEIIUFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N6O2/c1-2-27(10-4-13(16(20,21)22)25-6-11(10)28(29)30)14-7-23-8-3-12(15(17,18)19)24-5-9(8)26-14/h3-6,14,23,26H,2,7H2,1H3.
What are the key properties of N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine?
N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine has a molecular weight of 436.32 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[3,4-b]pyrazin-3-amine is sourced from PubChem (CID 87490561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).