5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine

C20H17F4N3O3 — CID 21251056

IUPAC5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine
SMILESNc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C20H17F4N3O3/c21-19(22)29-16-3-1-13(10-17(16)30-20(23)24)15(14-2-4-18(25)26-11-14)9-12-5-7-27(28)8-6-12/h1-8,10-11,15,19-20H,9H2,(H2,25,26)
InChIKeyDAGCAMFZZCLQGL-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.87
Rot. Bonds8

About 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine

5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine (PubChem CID 21251056) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine
PubChem CID21251056
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC Name5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine
SMILESNc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIInChI=1S/C20H17F4N3O3/c21-19(22)29-16-3-1-13(10-17(16)30-20(23)24)15(14-2-4-18(25)26-11-14)9-12-5-7-27(28)8-6-12/h1-8,10-11,15,19-20H,9H2,(H2,25,26)
InChIKeyDAGCAMFZZCLQGL-UHFFFAOYSA-N
XLogP3.87
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

L-826,141
CID 9916436
L-791943
CID 9808191
1-[5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]-1-phenylethanol
CID 9849838
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)pyridin-2-amine
CID 9850277
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 20640412
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-ethyl-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 20640414
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-methyl-N-phenylpyridin-2-amine
CID 21251047
US10155760, Example 25
CID 118420413
1-[5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]-1-phenylpropan-1-ol
CID 9828771
1-[5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-2-pyridinyl]-2-methyl-1-phenylpropan-1-ol
CID 9915714
4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-N-(2-phenylpropan-2-yl)aniline
CID 44562336
6,7-dimethoxy-2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline
CID 4781445

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine?
The IUPAC name of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine (CID 21251056) is 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine is Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1.
What is the InChIKey of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine?
The InChIKey is DAGCAMFZZCLQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c21-19(22)29-16-3-1-13(10-17(16)30-20(23)24)15(14-2-4-18(25)26-11-14)9-12-5-7-27(28)8-6-12/h1-8,10-11,15,19-20H,9H2,(H2,25,26).
What are the key properties of 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine?
5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine has a molecular weight of 423.37 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 21251056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).