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

C31H31FN4O3 — CID 22032200

IUPACethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate
SMILESCCOC(=O)CCCCCCOc1ccc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C31H31FN4O3/c1-2-38-30(37)7-5-3-4-6-18-39-26-15-10-22(11-16-26)28-20-33-29-17-12-24(21-36(28)29)27-19-34-35-31(27)23-8-13-25(32)14-9-23/h8-17,19-21H,2-7,18H2,1H3,(H,34,35)
InChIKeyGYVSVTRTLHTGFG-UHFFFAOYSA-N
MW526.61 g/mol
LogP7.09
Rot. Bonds12

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

ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate (PubChem CID 22032200) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate.

Molecular Properties

Compound Nameethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate
PubChem CID22032200
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Nameethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate
SMILESCCOC(=O)CCCCCCOc1ccc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)cc1
InChIInChI=1S/C31H31FN4O3/c1-2-38-30(37)7-5-3-4-6-18-39-26-15-10-22(11-16-26)28-20-33-29-17-12-24(21-36(28)29)27-19-34-35-31(27)23-8-13-25(32)14-9-23/h8-17,19-21H,2-7,18H2,1H3,(H,34,35)
InChIKeyGYVSVTRTLHTGFG-UHFFFAOYSA-N
XLogP7.09
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate?
The IUPAC name of ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate (CID 22032200) is ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate.
What is the SMILES notation for ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate?
The canonical SMILES for ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate is CCOC(=O)CCCCCCOc1ccc(-c2cnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cn23)cc1.
What is the InChIKey of ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate?
The InChIKey is GYVSVTRTLHTGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-2-38-30(37)7-5-3-4-6-18-39-26-15-10-22(11-16-26)28-20-33-29-17-12-24(21-36(28)29)27-19-34-35-31(27)23-8-13-25(32)14-9-23/h8-17,19-21H,2-7,18H2,1H3,(H,34,35).
What are the key properties of ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate?
ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate has a molecular weight of 526.61 g/mol, XLogP of 7.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenoxy]heptanoate is sourced from PubChem (CID 22032200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).