6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine

C22H28F2N4O3S — CID 162359013

IUPAC6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
SMILESCNC1(C)CS(=O)C1.[H]/N=C(\c1cccc(OC(F)F)c1)c1ncc(C=O)cc1NC(C)C
InChIInChI=1S/C17H17F2N3O2.C5H11NOS/c1-10(2)22-14-6-11(9-23)8-21-16(14)15(20)12-4-3-5-13(7-12)24-17(18)19;1-5(6-2)3-8(7)4-5/h3-10,17,20,22H,1-2H3;6H,3-4H2,1-2H3/b20-15+;
InChIKeyHIJQAXWYFFYSMF-QMGGKDRNSA-N
MW466.55 g/mol
LogP3.46
Rot. Bonds8

About 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine

6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine (PubChem CID 162359013) has the molecular formula C22H28F2N4O3S and a molecular weight of 466.55 g/mol. Its IUPAC name is 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine.

Molecular Properties

Compound Name6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
PubChem CID162359013
Molecular FormulaC22H28F2N4O3S
Molecular Weight466.55 g/mol
Exact Mass466.19
IUPAC Name6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
SMILESCNC1(C)CS(=O)C1.[H]/N=C(\c1cccc(OC(F)F)c1)c1ncc(C=O)cc1NC(C)C
InChIInChI=1S/C17H17F2N3O2.C5H11NOS/c1-10(2)22-14-6-11(9-23)8-21-16(14)15(20)12-4-3-5-13(7-12)24-17(18)19;1-5(6-2)3-8(7)4-5/h3-10,17,20,22H,1-2H3;6H,3-4H2,1-2H3/b20-15+;
InChIKeyHIJQAXWYFFYSMF-QMGGKDRNSA-N
XLogP3.46
TPSA104.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.46
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

N,3-dimethylthietan-3-amine;5-(propan-2-ylamino)-6-[3-(trifluoromethoxy)benzenecarboximidoyl]pyridine-3-carbaldehyde
CID 162358970
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine
CID 162359349
6-[3-(difluoromethoxy)benzenecarboximidoyl]-N-[4-[(1R)-1-hydroxyethyl]oxan-4-yl]-5-(propan-2-ylamino)pyridine-3-carboxamide
CID 162359303
6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine
CID 162359506
4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine
CID 162359392
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
3-[2-(difluoromethoxy)-4-pyridinyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
CID 162358961
6-[[5-(difluoromethoxy)-3-pyridinyl]amino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine;ethane
CID 162359498
3-(difluoromethoxy)-N-propan-2-ylbenzamide
CID 60634617
N-(2-chloro-5-formyl-3-pyridinyl)-3-(difluoromethoxy)benzenesulfonamide
CID 151758566
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159

Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine?
The IUPAC name of 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine (CID 162359013) is 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine.
What is the SMILES notation for 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine?
The canonical SMILES for 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine is CNC1(C)CS(=O)C1.[H]/N=C(\c1cccc(OC(F)F)c1)c1ncc(C=O)cc1NC(C)C.
What is the InChIKey of 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine?
The InChIKey is HIJQAXWYFFYSMF-QMGGKDRNSA-N. The full InChI is InChI=1S/C17H17F2N3O2.C5H11NOS/c1-10(2)22-14-6-11(9-23)8-21-16(14)15(20)12-4-3-5-13(7-12)24-17(18)19;1-5(6-2)3-8(7)4-5/h3-10,17,20,22H,1-2H3;6H,3-4H2,1-2H3/b20-15+;.
What are the key properties of 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine?
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine has a molecular weight of 466.55 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine is sourced from PubChem (CID 162359013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).