3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide

C23H22F2N4O5 — CID 11059783

IUPAC3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1cc(O)c(OC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C23H22F2N4O5/c1-11-17(24)21(33-14-7-5-6-12(8-14)23(31)29(2)3)28-22(18(11)25)34-16-10-13(20(26)27)9-15(30)19(16)32-4/h5-10,30H,1-4H3,(H3,26,27)
InChIKeyONOANIQOXJFWMK-UHFFFAOYSA-N
MW472.45 g/mol
LogP3.95
Rot. Bonds7

About 3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide

3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide (PubChem CID 11059783) has the molecular formula C23H22F2N4O5 and a molecular weight of 472.45 g/mol. Its IUPAC name is 3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
PubChem CID11059783
Molecular FormulaC23H22F2N4O5
Molecular Weight472.45 g/mol
Exact Mass472.16
IUPAC Name3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1cc(O)c(OC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C23H22F2N4O5/c1-11-17(24)21(33-14-7-5-6-12(8-14)23(31)29(2)3)28-22(18(11)25)34-16-10-13(20(26)27)9-15(30)19(16)32-4/h5-10,30H,1-4H3,(H3,26,27)
InChIKeyONOANIQOXJFWMK-UHFFFAOYSA-N
XLogP3.95
TPSA130.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide (CID 11059783) is 3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide is [H]/N=C(\N)c1cc(O)c(OC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
The InChIKey is ONOANIQOXJFWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O5/c1-11-17(24)21(33-14-7-5-6-12(8-14)23(31)29(2)3)28-22(18(11)25)34-16-10-13(20(26)27)9-15(30)19(16)32-4/h5-10,30H,1-4H3,(H3,26,27).
What are the key properties of 3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide has a molecular weight of 472.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-carbamimidoyl-3-hydroxy-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 11059783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).