5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine

C24H31F2N5O3S — CID 162359043

IUPAC5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine
SMILESCNC1(C)CCSC1.[H]/N=C(\c1cncc(OC(F)F)c1)c1cnc(C=O)cc1NC1CCOCC1
InChIInChI=1S/C18H18F2N4O3.C6H13NS/c19-18(20)27-14-5-11(7-22-8-14)17(21)15-9-23-13(10-25)6-16(15)24-12-1-3-26-4-2-12;1-6(7-2)3-4-8-5-6/h5-10,12,18,21H,1-4H2,(H,23,24);7H,3-5H2,1-2H3/b21-17+;
InChIKeyYWIYXQBNRZFZMW-DIRYEVLESA-N
MW507.61 g/mol
LogP4.00
Rot. Bonds8

About 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine

5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine (PubChem CID 162359043) has the molecular formula C24H31F2N5O3S and a molecular weight of 507.61 g/mol. Its IUPAC name is 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine.

Molecular Properties

Compound Name5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine
PubChem CID162359043
Molecular FormulaC24H31F2N5O3S
Molecular Weight507.61 g/mol
Exact Mass507.21
IUPAC Name5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine
SMILESCNC1(C)CCSC1.[H]/N=C(\c1cncc(OC(F)F)c1)c1cnc(C=O)cc1NC1CCOCC1
InChIInChI=1S/C18H18F2N4O3.C6H13NS/c19-18(20)27-14-5-11(7-22-8-14)17(21)15-9-23-13(10-25)6-16(15)24-12-1-3-26-4-2-12;1-6(7-2)3-4-8-5-6/h5-10,12,18,21H,1-4H2,(H,23,24);7H,3-5H2,1-2H3/b21-17+;
InChIKeyYWIYXQBNRZFZMW-DIRYEVLESA-N
XLogP4.00
TPSA109.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde
CID 162359044
4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine
CID 162359392
5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(4-fluoroanilino)-N-(3-methylthiolan-3-yl)pyridine-2-carboxamide
CID 162359211
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine
CID 162359349
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
N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde
CID 162358970
6-[3-(difluoromethoxy)benzenecarboximidoyl]-N-[4-[(1R)-1-hydroxyethyl]oxan-4-yl]-5-(propan-2-ylamino)pyridine-3-carboxamide
CID 162359303
5-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2-[(3R)-oxolan-3-yl]oxypyridine-3-carbonitrile
CID 167291053
3-[5-(difluoromethoxy)-3-pyridinyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 166854542
methyl 5-[(3R)-oxolan-3-yl]oxypyridine-3-carboxylate
CID 177196861
4-[[5-(difluoromethoxy)-3-pyridinyl]amino]-N-(3-methyl-1-oxothietan-3-yl)-3-(2-methylpropanimidoyl)benzamide
CID 162359446

Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine?
The IUPAC name of 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine (CID 162359043) is 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine.
What is the SMILES notation for 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine?
The canonical SMILES for 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine is CNC1(C)CCSC1.[H]/N=C(\c1cncc(OC(F)F)c1)c1cnc(C=O)cc1NC1CCOCC1.
What is the InChIKey of 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine?
The InChIKey is YWIYXQBNRZFZMW-DIRYEVLESA-N. The full InChI is InChI=1S/C18H18F2N4O3.C6H13NS/c19-18(20)27-14-5-11(7-22-8-14)17(21)15-9-23-13(10-25)6-16(15)24-12-1-3-26-4-2-12;1-6(7-2)3-4-8-5-6/h5-10,12,18,21H,1-4H2,(H,23,24);7H,3-5H2,1-2H3/b21-17+;.
What are the key properties of 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine?
5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine has a molecular weight of 507.61 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethoxy)pyridine-3-carboximidoyl]-4-(oxan-4-ylamino)pyridine-2-carbaldehyde;N,3-dimethylthiolan-3-amine is sourced from PubChem (CID 162359043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).