5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine

C22H18F2N4O — CID 91158907

IUPAC5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(N)nc3)no2)cc1C(C)(F)F
InChIInChI=1S/C22H18F2N4O/c1-13-5-3-4-6-16(13)17-9-7-14(11-18(17)22(2,23)24)21-27-20(28-29-21)15-8-10-19(25)26-12-15/h3-12H,1-2H3,(H2,25,26)
InChIKeyNPICEVYIXJHKPN-UHFFFAOYSA-N
MW392.41 g/mol
LogP5.47
Rot. Bonds4

About 5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine

5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine (PubChem CID 91158907) has the molecular formula C22H18F2N4O and a molecular weight of 392.41 g/mol. Its IUPAC name is 5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
PubChem CID91158907
Molecular FormulaC22H18F2N4O
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
SMILESCc1ccccc1-c1ccc(-c2nc(-c3ccc(N)nc3)no2)cc1C(C)(F)F
InChIInChI=1S/C22H18F2N4O/c1-13-5-3-4-6-16(13)17-9-7-14(11-18(17)22(2,23)24)21-27-20(28-29-21)15-8-10-19(25)26-12-15/h3-12H,1-2H3,(H2,25,26)
InChIKeyNPICEVYIXJHKPN-UHFFFAOYSA-N
XLogP5.47
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine with MolForge

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Related Compounds

5-Naphthalen-1-yl-3-pyridin-2-yl-1,2,4-oxadiazole
CID 757874
NS9283
CID 11998180
2-[5-(4-Methylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 763882
3-(4-(5-(5-(1,1-Difluoro-2-methylpropyl)pyridin-2-yl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 11611053
4-[5-(4-Methylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 763855
2-(5-o-Tolyl-[1,2,4]oxadiazol-3-yl)-pyridine
CID 700561
2-(5-Biphenyl-4-yl-[1,2,4]oxadiazol-3-yl)-pyridine
CID 838877
4-[5-(4-Tert-butylphenyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 867088
5-Naphthalen-2-yl-3-pyridin-2-yl-1,2,4-oxadiazole
CID 926663
5-(3,4-Dimethylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 888298
5-(2,4-Dimethylphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 925365
4-{5-[2-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridine
CID 1486742

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The IUPAC name of 5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine (CID 91158907) is 5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The canonical SMILES for 5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(N)nc3)no2)cc1C(C)(F)F.
What is the InChIKey of 5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
The InChIKey is NPICEVYIXJHKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O/c1-13-5-3-4-6-16(13)17-9-7-14(11-18(17)22(2,23)24)21-27-20(28-29-21)15-8-10-19(25)26-12-15/h3-12H,1-2H3,(H2,25,26).
What are the key properties of 5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine?
5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine has a molecular weight of 392.41 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(1,1-difluoroethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 91158907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).