3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole

C45H37FN6O2 — CID 22031118

IUPAC3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESFc1cc(OC2CCCC2)ccc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(C4CC4)n3)n2c1
InChIInChI=1S/C45H37FN6O2/c46-39-26-36(53-35-18-10-11-19-35)23-24-37(39)42-38(31-22-25-41-47-27-40(51(41)28-31)43-48-44(54-50-43)30-20-21-30)29-52(49-42)45(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-9,12-17,22-30,35H,10-11,18-21H2
InChIKeyUIJRAMPELRMINC-UHFFFAOYSA-N
MW712.83 g/mol
LogP10.09
Rot. Bonds10

About 3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole

3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole (PubChem CID 22031118) has the molecular formula C45H37FN6O2 and a molecular weight of 712.83 g/mol. Its IUPAC name is 3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole
PubChem CID22031118
Molecular FormulaC45H37FN6O2
Molecular Weight712.83 g/mol
Exact Mass712.30
IUPAC Name3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESFc1cc(OC2CCCC2)ccc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(C4CC4)n3)n2c1
InChIInChI=1S/C45H37FN6O2/c46-39-26-36(53-35-18-10-11-19-35)23-24-37(39)42-38(31-22-25-41-47-27-40(51(41)28-31)43-48-44(54-50-43)30-20-21-30)29-52(49-42)45(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-9,12-17,22-30,35H,10-11,18-21H2
InChIKeyUIJRAMPELRMINC-UHFFFAOYSA-N
XLogP10.09
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole (CID 22031118) is 3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole is Fc1cc(OC2CCCC2)ccc1-c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2ncc(-c3noc(C4CC4)n3)n2c1.
What is the InChIKey of 3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is UIJRAMPELRMINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37FN6O2/c46-39-26-36(53-35-18-10-11-19-35)23-24-37(39)42-38(31-22-25-41-47-27-40(51(41)28-31)43-48-44(54-50-43)30-20-21-30)29-52(49-42)45(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-9,12-17,22-30,35H,10-11,18-21H2.
What are the key properties of 3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole?
3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 712.83 g/mol, XLogP of 10.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(4-cyclopentyloxy-2-fluorophenyl)-1-tritylpyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 22031118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).