5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine

C22H17F3IN5O — CID 10257007

IUPAC5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine
SMILESCN(CCc1ccccn1)c1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1
InChIInChI=1S/C22H17F3IN5O/c1-31(11-9-14-4-2-3-10-27-14)22-30-29-21(32-22)15-6-7-16(23)19(25)20(15)28-18-8-5-13(26)12-17(18)24/h2-8,10,12,28H,9,11H2,1H3
InChIKeyCTYOSKZTDMVHRS-UHFFFAOYSA-N
MW551.31 g/mol
LogP5.58
Rot. Bonds7

About 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine

5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 10257007) has the molecular formula C22H17F3IN5O and a molecular weight of 551.31 g/mol. Its IUPAC name is 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine
PubChem CID10257007
Molecular FormulaC22H17F3IN5O
Molecular Weight551.31 g/mol
Exact Mass551.04
IUPAC Name5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine
SMILESCN(CCc1ccccn1)c1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1
InChIInChI=1S/C22H17F3IN5O/c1-31(11-9-14-4-2-3-10-27-14)22-30-29-21(32-22)15-6-7-16(23)19(25)20(15)28-18-8-5-13(26)12-17(18)24/h2-8,10,12,28H,9,11H2,1H3
InChIKeyCTYOSKZTDMVHRS-UHFFFAOYSA-N
XLogP5.58
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.31
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine (CID 10257007) is 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine is CN(CCc1ccccn1)c1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1.
What is the InChIKey of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is CTYOSKZTDMVHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3IN5O/c1-31(11-9-14-4-2-3-10-27-14)22-30-29-21(32-22)15-6-7-16(23)19(25)20(15)28-18-8-5-13(26)12-17(18)24/h2-8,10,12,28H,9,11H2,1H3.
What are the key properties of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine?
5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 551.31 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-methyl-N-(2-pyridin-2-ylethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 10257007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).