5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

C24H22FN5O3 — CID 93065259

IUPAC5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c([C@H]2CCN(c3ccc(-c4nc(-c5ccc(F)cc5)no4)nn3)C2)c1
InChIInChI=1S/C24H22FN5O3/c1-31-18-7-9-21(32-2)19(13-18)16-11-12-30(14-16)22-10-8-20(27-28-22)24-26-23(29-33-24)15-3-5-17(25)6-4-15/h3-10,13,16H,11-12,14H2,1-2H3/t16-/m0/s1
InChIKeyVOWYFHVUFPEQDA-INIZCTEOSA-N
MW447.47 g/mol
LogP4.34
Rot. Bonds6

About 5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 93065259) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID93065259
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c([C@H]2CCN(c3ccc(-c4nc(-c5ccc(F)cc5)no4)nn3)C2)c1
InChIInChI=1S/C24H22FN5O3/c1-31-18-7-9-21(32-2)19(13-18)16-11-12-30(14-16)22-10-8-20(27-28-22)24-26-23(29-33-24)15-3-5-17(25)6-4-15/h3-10,13,16H,11-12,14H2,1-2H3/t16-/m0/s1
InChIKeyVOWYFHVUFPEQDA-INIZCTEOSA-N
XLogP4.34
TPSA86.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 93065259) is 5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is COc1ccc(OC)c([C@H]2CCN(c3ccc(-c4nc(-c5ccc(F)cc5)no4)nn3)C2)c1.
What is the InChIKey of 5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is VOWYFHVUFPEQDA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-31-18-7-9-21(32-2)19(13-18)16-11-12-30(14-16)22-10-8-20(27-28-22)24-26-23(29-33-24)15-3-5-17(25)6-4-15/h3-10,13,16H,11-12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 447.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]pyridazin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 93065259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).