2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide

C21H18F2N4O3 — CID 11004176

IUPAC2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(CC(N)=O)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C21H18F2N4O3/c1-11-17(22)20(29-14-6-2-4-12(8-14)9-16(24)28)27-21(18(11)23)30-15-7-3-5-13(10-15)19(25)26/h2-8,10H,9H2,1H3,(H2,24,28)(H3,25,26)
InChIKeyFCOKYNRRXWKDSQ-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.56
Rot. Bonds7

About 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide

2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide (PubChem CID 11004176) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide
PubChem CID11004176
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(CC(N)=O)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C21H18F2N4O3/c1-11-17(22)20(29-14-6-2-4-12(8-14)9-16(24)28)27-21(18(11)23)30-15-7-3-5-13(10-15)19(25)26/h2-8,10H,9H2,1H3,(H2,24,28)(H3,25,26)
InChIKeyFCOKYNRRXWKDSQ-UHFFFAOYSA-N
XLogP3.56
TPSA124.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.56
H-Bond Donors ≤ 53
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
4-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10665326
3-{6-[3-Amino(imino)methylphenoxy]-3,5-difluoro-2-pyridyloxy}phenyl-iminomethanamine
CID 10691360
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-methyl-isonicotinamide
CID 10692579
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-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10831506
3-{6-[3-Amino(imino)methylphenoxy]-3,5-difluoro-4-methoxy-2-pyridyloxy}phenyl-iminomethanamine
CID 10835535
3,3'-[3-(Trifluoromethyl)pyridine-2,6-diyldi(oxy)]bis(benzenecarboxamidine)
CID 10835646
3-{3,5-Difluoro-4-methyl-6-[3-(piperidine-1-carbonyl)-phenoxy]-pyridin-2-yloxy}-benzamidine
CID 10863579
3-{3,5-Difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)-phenoxy]-pyridin-2-yloxy}-benzamidine
CID 10874086

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide?
The IUPAC name of 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide (CID 11004176) is 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide.
What is the SMILES notation for 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide?
The canonical SMILES for 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(CC(N)=O)c3)c(F)c(C)c2F)c1.
What is the InChIKey of 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide?
The InChIKey is FCOKYNRRXWKDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-11-17(22)20(29-14-6-2-4-12(8-14)9-16(24)28)27-21(18(11)23)30-15-7-3-5-13(10-15)19(25)26/h2-8,10H,9H2,1H3,(H2,24,28)(H3,25,26).
What are the key properties of 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide?
2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide has a molecular weight of 412.40 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]acetamide is sourced from PubChem (CID 11004176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).