2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid

C29H30F2N6O6 — CID 135515290

IUPAC2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1
InChIInChI=1S/C29H30F2N6O6/c1-36-12-9-34-27(36)17-3-2-4-19(13-17)42-28-23(30)25(41-18-7-10-37(11-8-18)15-22(39)40)24(31)29(35-28)43-21-14-16(26(32)33)5-6-20(21)38/h2-6,13-14,18,38H,7-12,15H2,1H3,(H3,32,33)(H,39,40)
InChIKeyZKPMPXGSEXIYPL-UHFFFAOYSA-N
MW596.59 g/mol
LogP3.55
Rot. Bonds10

About 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid

2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid (PubChem CID 135515290) has the molecular formula C29H30F2N6O6 and a molecular weight of 596.59 g/mol. Its IUPAC name is 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid
PubChem CID135515290
Molecular FormulaC29H30F2N6O6
Molecular Weight596.59 g/mol
Exact Mass596.22
IUPAC Name2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1
InChIInChI=1S/C29H30F2N6O6/c1-36-12-9-34-27(36)17-3-2-4-19(13-17)42-28-23(30)25(41-18-7-10-37(11-8-18)15-22(39)40)24(31)29(35-28)43-21-14-16(26(32)33)5-6-20(21)38/h2-6,13-14,18,38H,7-12,15H2,1H3,(H3,32,33)(H,39,40)
InChIKeyZKPMPXGSEXIYPL-UHFFFAOYSA-N
XLogP3.55
TPSA166.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid (CID 135515290) is 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(OC3CCN(CC(=O)O)CC3)c2F)c1.
What is the InChIKey of 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid?
The InChIKey is ZKPMPXGSEXIYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O6/c1-36-12-9-34-27(36)17-3-2-4-19(13-17)42-28-23(30)25(41-18-7-10-37(11-8-18)15-22(39)40)24(31)29(35-28)43-21-14-16(26(32)33)5-6-20(21)38/h2-6,13-14,18,38H,7-12,15H2,1H3,(H3,32,33)(H,39,40).
What are the key properties of 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid?
2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid has a molecular weight of 596.59 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]piperidin-1-yl]acetic acid is sourced from PubChem (CID 135515290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).