7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid

C29H27FN4O3 — CID 22031996

IUPAC7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1ccc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C29H27FN4O3/c30-23-11-6-21(7-12-23)29-25(17-32-33-29)22-10-15-27-31-18-26(34(27)19-22)20-8-13-24(14-9-20)37-16-4-2-1-3-5-28(35)36/h6-15,17-19H,1-5,16H2,(H,32,33)(H,35,36)
InChIKeyGLYRHFDBVCANKQ-UHFFFAOYSA-N
MW498.56 g/mol
LogP6.61
Rot. Bonds11

About 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid

7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid (PubChem CID 22031996) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid.

Molecular Properties

Compound Name7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid
PubChem CID22031996
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1ccc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C29H27FN4O3/c30-23-11-6-21(7-12-23)29-25(17-32-33-29)22-10-15-27-31-18-26(34(27)19-22)20-8-13-24(14-9-20)37-16-4-2-1-3-5-28(35)36/h6-15,17-19H,1-5,16H2,(H,32,33)(H,35,36)
InChIKeyGLYRHFDBVCANKQ-UHFFFAOYSA-N
XLogP6.61
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid?
The IUPAC name of 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid (CID 22031996) is 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid.
What is the SMILES notation for 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid?
The canonical SMILES for 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid is O=C(O)CCCCCCOc1ccc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)cc1.
What is the InChIKey of 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid?
The InChIKey is GLYRHFDBVCANKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c30-23-11-6-21(7-12-23)29-25(17-32-33-29)22-10-15-27-31-18-26(34(27)19-22)20-8-13-24(14-9-20)37-16-4-2-1-3-5-28(35)36/h6-15,17-19H,1-5,16H2,(H,32,33)(H,35,36).
What are the key properties of 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid?
7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid has a molecular weight of 498.56 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoic acid is sourced from PubChem (CID 22031996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).