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

C21H20F3N3O3 — CID 162688586

IUPAC6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
SMILESO=Cc1nc(C2CC2)cnc1Nc1cccc(C2=CCOCC2)c1OCC(F)(F)F
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)12-30-19-15(13-6-8-29-9-7-13)2-1-3-16(19)27-20-18(11-28)26-17(10-25-20)14-4-5-14/h1-3,6,10-11,14H,4-5,7-9,12H2,(H,25,27)
InChIKeyPJGURUDDKCPAMV-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.65
Rot. Bonds7

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

6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde (PubChem CID 162688586) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
PubChem CID162688586
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
SMILESO=Cc1nc(C2CC2)cnc1Nc1cccc(C2=CCOCC2)c1OCC(F)(F)F
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)12-30-19-15(13-6-8-29-9-7-13)2-1-3-16(19)27-20-18(11-28)26-17(10-25-20)14-4-5-14/h1-3,6,10-11,14H,4-5,7-9,12H2,(H,25,27)
InChIKeyPJGURUDDKCPAMV-UHFFFAOYSA-N
XLogP4.65
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.65
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

3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde
CID 175714595
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
methyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyanilino]pyrazine-2-carboxylate
CID 170182475
1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone
CID 175526009
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
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-(2,2,2-trifluoroethoxy)anilino] pyrazine-2-carboxylate
CID 175714663
6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide
CID 175526006
3-[3-(4-cyanophenyl)-2-(2,2,2-trifluoroethoxy)anilino]-6-cyclopropylpyrazine-2-carboxylic acid
CID 162688588
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
6-cyclopropyl-3-[2-(hydroxymethoxy)-3-(oxan-4-yl)anilino]pyrazine-2-carboxylic acid
CID 170182505

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde?
The IUPAC name of 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde (CID 162688586) is 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde.
What is the SMILES notation for 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde?
The canonical SMILES for 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde is O=Cc1nc(C2CC2)cnc1Nc1cccc(C2=CCOCC2)c1OCC(F)(F)F.
What is the InChIKey of 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde?
The InChIKey is PJGURUDDKCPAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)12-30-19-15(13-6-8-29-9-7-13)2-1-3-16(19)27-20-18(11-28)26-17(10-25-20)14-4-5-14/h1-3,6,10-11,14H,4-5,7-9,12H2,(H,25,27).
What are the key properties of 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde?
6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde has a molecular weight of 419.40 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyrazine-2-carbaldehyde is sourced from PubChem (CID 162688586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).