3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde

C18H16F3N3O3 — CID 175714595

IUPAC3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
SMILESO=Cc1nccnc1Nc1cccc(C2=CCOCC2)c1OCC(F)(F)F
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)11-27-16-13(12-4-8-26-9-5-12)2-1-3-14(16)24-17-15(10-25)22-6-7-23-17/h1-4,6-7,10H,5,8-9,11H2,(H,23,24)
InChIKeyMBKUUYMABULWKL-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.78
Rot. Bonds6

About 3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde

3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde (PubChem CID 175714595) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
PubChem CID175714595
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
SMILESO=Cc1nccnc1Nc1cccc(C2=CCOCC2)c1OCC(F)(F)F
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)11-27-16-13(12-4-8-26-9-5-12)2-1-3-14(16)24-17-15(10-25)22-6-7-23-17/h1-4,6-7,10H,5,8-9,11H2,(H,23,24)
InChIKeyMBKUUYMABULWKL-UHFFFAOYSA-N
XLogP3.78
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
CID 162688586
[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate
CID 175714663
5-cyclopropyl-N-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazin-2-amine
CID 170182527
methyl 2-cyclopropyl-5-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-4-carboxylate
CID 170182553
5-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazin-2-amine
CID 175893271
methyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyanilino]pyrazine-2-carboxylate
CID 170182475
tert-butyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]pyrazine-2-carboxylate
CID 170182534
1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone
CID 175526009
methyl 6-cyclopropyl-3-[3-(5-methyl-3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carboxylate
CID 156732849
3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyaniline
CID 156732855
6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide
CID 175526006
6-(3,6-dihydro-2H-pyran-4-yl)-3-N,3-N-dihydroxy-4-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]pyridine-3,4-diamine
CID 162606911

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde?
The IUPAC name of 3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde (CID 175714595) is 3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde.
What is the SMILES notation for 3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde?
The canonical SMILES for 3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde is O=Cc1nccnc1Nc1cccc(C2=CCOCC2)c1OCC(F)(F)F.
What is the InChIKey of 3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde?
The InChIKey is MBKUUYMABULWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c19-18(20,21)11-27-16-13(12-4-8-26-9-5-12)2-1-3-14(16)24-17-15(10-25)22-6-7-23-17/h1-4,6-7,10H,5,8-9,11H2,(H,23,24).
What are the key properties of 3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde?
3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde has a molecular weight of 379.34 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde is sourced from PubChem (CID 175714595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).