3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide

C24H22F2N4O3 — CID 10874086

IUPAC3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(=O)N4CCCC4)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C24H22F2N4O3/c1-14-19(25)22(32-17-8-4-6-15(12-17)21(27)28)29-23(20(14)26)33-18-9-5-7-16(13-18)24(31)30-10-2-3-11-30/h4-9,12-13H,2-3,10-11H2,1H3,(H3,27,28)
InChIKeyCTTOKHCJNJMEPL-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.77
Rot. Bonds6

About 3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide

3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 10874086) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID10874086
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(=O)N4CCCC4)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C24H22F2N4O3/c1-14-19(25)22(32-17-8-4-6-15(12-17)21(27)28)29-23(20(14)26)33-18-9-5-7-16(13-18)24(31)30-10-2-3-11-30/h4-9,12-13H,2-3,10-11H2,1H3,(H3,27,28)
InChIKeyCTTOKHCJNJMEPL-UHFFFAOYSA-N
XLogP4.77
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-{[6-(3-Carbamimidoylphenoxy)-3,5-difluoro-4-methylpyridin-2-yl]oxy}benzene-1-carboximidamide
CID 448061
3-[6-(5-Carbamimidoyl-2-methoxy-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 10623670
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-methyl-isonicotinamide
CID 10692579
2,6-Bis-(3-carbamimidoyl-phenoxy)-N,N-dimethyl-nicotinamide
CID 10764466
2,6-Bis(3-amidinophenoxy)pyridine-4-carboxamide
CID 10786604
3-[6-(2-Amino-5-carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 10813043
3-{3,5-Difluoro-4-methyl-6-[3-(piperidine-1-carbonyl)-phenoxy]-pyridin-2-yloxy}-benzamidine
CID 10863579
5-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N,N'',N''-tetramethyl-isophthalamide
CID 10918066
3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-diethyl-benzamide
CID 10994091
2-{3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-phenyl}-acetamide
CID 11004176
2-{3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-phenyl}-N,N-dimethyl-acetamide
CID 11004693
3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-5-methoxy-N,N-dimethyl-benzamide
CID 11026850

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide (CID 10874086) is 3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(=O)N4CCCC4)c3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is CTTOKHCJNJMEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-14-19(25)22(32-17-8-4-6-15(12-17)21(27)28)29-23(20(14)26)33-18-9-5-7-16(13-18)24(31)30-10-2-3-11-30/h4-9,12-13H,2-3,10-11H2,1H3,(H3,27,28).
What are the key properties of 3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide?
3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 452.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 10874086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).