6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine

C23H30F2N4O3S — CID 162359506

IUPAC6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine
SMILESCNC1(C)CCS(=O)C1.[H]/N=C(/c1cc(C=O)cnc1Nc1cccc(OC(F)F)c1)C(C)C
InChIInChI=1S/C17H17F2N3O2.C6H13NOS/c1-10(2)15(20)14-6-11(9-23)8-21-16(14)22-12-4-3-5-13(7-12)24-17(18)19;1-6(7-2)3-4-9(8)5-6/h3-10,17,20H,1-2H3,(H,21,22);7H,3-5H2,1-2H3/b20-15+;
InChIKeyPJKGLTNLLLATSB-QMGGKDRNSA-N
MW480.58 g/mol
LogP4.38
Rot. Bonds8

About 6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine

6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine (PubChem CID 162359506) has the molecular formula C23H30F2N4O3S and a molecular weight of 480.58 g/mol. Its IUPAC name is 6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine.

Molecular Properties

Compound Name6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine
PubChem CID162359506
Molecular FormulaC23H30F2N4O3S
Molecular Weight480.58 g/mol
Exact Mass480.20
IUPAC Name6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine
SMILESCNC1(C)CCS(=O)C1.[H]/N=C(/c1cc(C=O)cnc1Nc1cccc(OC(F)F)c1)C(C)C
InChIInChI=1S/C17H17F2N3O2.C6H13NOS/c1-10(2)15(20)14-6-11(9-23)8-21-16(14)22-12-4-3-5-13(7-12)24-17(18)19;1-6(7-2)3-4-9(8)5-6/h3-10,17,20H,1-2H3,(H,21,22);7H,3-5H2,1-2H3/b20-15+;
InChIKeyPJKGLTNLLLATSB-QMGGKDRNSA-N
XLogP4.38
TPSA104.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde
CID 162359541
6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane
CID 162359498
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
CID 162359013
4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide
CID 162359446
4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde
CID 162359645
(4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate
CID 162359503
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine
CID 162359349
3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
CID 162358961
3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
CID 166858508
N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde
CID 162358970
1-[3-(difluoromethoxy)phenyl]-3-methyl-N-(3-methyl-1-oxothiolan-3-yl)indazole-5-carboxamide
CID 162359601
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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine?
The IUPAC name of 6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine (CID 162359506) is 6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine.
What is the SMILES notation for 6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine?
The canonical SMILES for 6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine is CNC1(C)CCS(=O)C1.[H]/N=C(/c1cc(C=O)cnc1Nc1cccc(OC(F)F)c1)C(C)C.
What is the InChIKey of 6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine?
The InChIKey is PJKGLTNLLLATSB-QMGGKDRNSA-N. The full InChI is InChI=1S/C17H17F2N3O2.C6H13NOS/c1-10(2)15(20)14-6-11(9-23)8-21-16(14)22-12-4-3-5-13(7-12)24-17(18)19;1-6(7-2)3-4-9(8)5-6/h3-10,17,20H,1-2H3,(H,21,22);7H,3-5H2,1-2H3/b20-15+;.
What are the key properties of 6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine?
6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine has a molecular weight of 480.58 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine is sourced from PubChem (CID 162359506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).