3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole

C41H33FN6O2 — CID 68811856

IUPAC3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)C3C=CC=CC3)cc2-c2ccc3ncc(-c4noc(C5CC5)n4)n3c2)c(F)c1
InChIInChI=1S/C41H33FN6O2/c1-49-32-20-21-33(35(42)23-32)38-34(28-19-22-37-43-24-36(47(37)25-28)39-44-40(50-46-39)27-17-18-27)26-48(45-38)41(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-15,19-27,31H,16-18H2,1H3
InChIKeyPLELFWNDNLQLFJ-UHFFFAOYSA-N
MW660.75 g/mol
LogP8.86
Rot. Bonds9

About 3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole

3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole (PubChem CID 68811856) has the molecular formula C41H33FN6O2 and a molecular weight of 660.75 g/mol. Its IUPAC name is 3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole
PubChem CID68811856
Molecular FormulaC41H33FN6O2
Molecular Weight660.75 g/mol
Exact Mass660.26
IUPAC Name3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)C3C=CC=CC3)cc2-c2ccc3ncc(-c4noc(C5CC5)n4)n3c2)c(F)c1
InChIInChI=1S/C41H33FN6O2/c1-49-32-20-21-33(35(42)23-32)38-34(28-19-22-37-43-24-36(47(37)25-28)39-44-40(50-46-39)27-17-18-27)26-48(45-38)41(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-15,19-27,31H,16-18H2,1H3
InChIKeyPLELFWNDNLQLFJ-UHFFFAOYSA-N
XLogP8.86
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole (CID 68811856) is 3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole is COc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)C3C=CC=CC3)cc2-c2ccc3ncc(-c4noc(C5CC5)n4)n3c2)c(F)c1.
What is the InChIKey of 3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is PLELFWNDNLQLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33FN6O2/c1-49-32-20-21-33(35(42)23-32)38-34(28-19-22-37-43-24-36(47(37)25-28)39-44-40(50-46-39)27-17-18-27)26-48(45-38)41(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-15,19-27,31H,16-18H2,1H3.
What are the key properties of 3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole?
3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 660.75 g/mol, XLogP of 8.86, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(2-fluoro-4-methoxyphenyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-5-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 68811856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).