2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid

C23H21N5O5 — CID 135546170

IUPAC2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCCN4C)c3)n2)c1
InChIInChI=1S/C23H21N5O5/c1-28-8-7-26-22(28)14-3-2-4-16(9-14)32-19-11-15(23(30)31)12-20(27-19)33-18-10-13(21(24)25)5-6-17(18)29/h2-6,9-12,29H,7-8H2,1H3,(H3,24,25)(H,30,31)
InChIKeyRFXKVRQVMAZJNN-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.05
Rot. Bonds7

About 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid

2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid (PubChem CID 135546170) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
PubChem CID135546170
Molecular FormulaC23H21N5O5
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCCN4C)c3)n2)c1
InChIInChI=1S/C23H21N5O5/c1-28-8-7-26-22(28)14-3-2-4-16(9-14)32-19-11-15(23(30)31)12-20(27-19)33-18-10-13(21(24)25)5-6-17(18)29/h2-6,9-12,29H,7-8H2,1H3,(H3,24,25)(H,30,31)
InChIKeyRFXKVRQVMAZJNN-UHFFFAOYSA-N
XLogP3.05
TPSA154.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Fidexaban
CID 4322
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
CID 135546147
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid ethyl ester
CID 10526100
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid
CID 10715476
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(2-methyl-imidazol-1-yl)-phenoxy]-isonicotinic acid
CID 135404808
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-dimethylcarbamoyl-phenoxy)-isonicotinic acid
CID 135415156
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-carbamimidoyl-phenoxy)-isonicotinic acid
CID 135474643
3-[6-(5-Carbamimidoyl-2-hydroxy-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 135537603
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(1-methyl-1H-imidazol-2-yl)-phenoxy]-isonicotinic acid
CID 135548205
2-(3-Carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid
CID 11080299
2-(5-Carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
CID 135404142
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(1,4-dimethyl-1H-imidazol-2-yl)-phenoxy]-isonicotinic acid
CID 135427324

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
The IUPAC name of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid (CID 135546170) is 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid is [H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCCN4C)c3)n2)c1.
What is the InChIKey of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
The InChIKey is RFXKVRQVMAZJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-28-8-7-26-22(28)14-3-2-4-16(9-14)32-19-11-15(23(30)31)12-20(27-19)33-18-10-13(21(24)25)5-6-17(18)29/h2-6,9-12,29H,7-8H2,1H3,(H3,24,25)(H,30,31).
What are the key properties of 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid?
2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid has a molecular weight of 447.45 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 135546170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).