6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane

C23H33F2N5O2S — CID 162359498

IUPAC6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane
SMILESCC.CNC1(C)CSC1.[H]/N=C(/c1cc(C=O)cnc1Nc1cncc(OC(F)F)c1)C(C)C
InChIInChI=1S/C16H16F2N4O2.C5H11NS.C2H6/c1-9(2)14(19)13-3-10(8-23)5-21-15(13)22-11-4-12(7-20-6-11)24-16(17)18;1-5(6-2)3-7-4-5;1-2/h3-9,16,19H,1-2H3,(H,21,22);6H,3-4H2,1-2H3;1-2H3/b19-14+;;
InChIKeyIHOMNKFENUVXFV-ZWXFCGGNSA-N
MW481.61 g/mol
LogP5.40
Rot. Bonds8

About 6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane

6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane (PubChem CID 162359498) has the molecular formula C23H33F2N5O2S and a molecular weight of 481.61 g/mol. Its IUPAC name is 6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane.

Molecular Properties

Compound Name6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane
PubChem CID162359498
Molecular FormulaC23H33F2N5O2S
Molecular Weight481.61 g/mol
Exact Mass481.23
IUPAC Name6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane
SMILESCC.CNC1(C)CSC1.[H]/N=C(/c1cc(C=O)cnc1Nc1cncc(OC(F)F)c1)C(C)C
InChIInChI=1S/C16H16F2N4O2.C5H11NS.C2H6/c1-9(2)14(19)13-3-10(8-23)5-21-15(13)22-11-4-12(7-20-6-11)24-16(17)18;1-5(6-2)3-7-4-5;1-2/h3-9,16,19H,1-2H3,(H,21,22);6H,3-4H2,1-2H3;1-2H3/b19-14+;;
InChIKeyIHOMNKFENUVXFV-ZWXFCGGNSA-N
XLogP5.40
TPSA99.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine
CID 162359506
6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde
CID 162359541
4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide
CID 162359446
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine
CID 162359349
N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde
CID 162358970
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
CID 162359013
3-[5-(difluoromethoxy)-2-fluorophenyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethylthietan-3-amine
CID 162359368
5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine
CID 162359043
5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide
CID 162359211
3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
CID 162358961
4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde
CID 162359645
3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 162358879

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane?
The IUPAC name of 6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane (CID 162359498) is 6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane.
What is the SMILES notation for 6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane?
The canonical SMILES for 6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane is CC.CNC1(C)CSC1.[H]/N=C(/c1cc(C=O)cnc1Nc1cncc(OC(F)F)c1)C(C)C.
What is the InChIKey of 6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane?
The InChIKey is IHOMNKFENUVXFV-ZWXFCGGNSA-N. The full InChI is InChI=1S/C16H16F2N4O2.C5H11NS.C2H6/c1-9(2)14(19)13-3-10(8-23)5-21-15(13)22-11-4-12(7-20-6-11)24-16(17)18;1-5(6-2)3-7-4-5;1-2/h3-9,16,19H,1-2H3,(H,21,22);6H,3-4H2,1-2H3;1-2H3/b19-14+;;.
What are the key properties of 6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane?
6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane has a molecular weight of 481.61 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane is sourced from PubChem (CID 162359498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).