3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole

C23H23F2N7O2 — CID 118039389

IUPAC3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCCC2)c1
InChIInChI=1S/C23H23F2N7O2/c1-15-27-21(29-32(15)14-16-9-10-26-19(13-16)31-11-3-4-12-31)22-28-20(30-34-22)17-5-7-18(8-6-17)33-23(2,24)25/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyFYBBWNBZWWDSRZ-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.34
Rot. Bonds7

About 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole

3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole (PubChem CID 118039389) has the molecular formula C23H23F2N7O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
PubChem CID118039389
Molecular FormulaC23H23F2N7O2
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCCC2)c1
InChIInChI=1S/C23H23F2N7O2/c1-15-27-21(29-32(15)14-16-9-10-26-19(13-16)31-11-3-4-12-31)22-28-20(30-34-22)17-5-7-18(8-6-17)33-23(2,24)25/h5-10,13H,3-4,11-12,14H2,1-2H3
InChIKeyFYBBWNBZWWDSRZ-UHFFFAOYSA-N
XLogP4.34
TPSA94.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole (CID 118039389) is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole is Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCCC2)c1.
What is the InChIKey of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is FYBBWNBZWWDSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2/c1-15-27-21(29-32(15)14-16-9-10-26-19(13-16)31-11-3-4-12-31)22-28-20(30-34-22)17-5-7-18(8-6-17)33-23(2,24)25/h5-10,13H,3-4,11-12,14H2,1-2H3.
What are the key properties of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?
3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 467.48 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 118039389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).