3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine

C22H20F2N6O — CID 135270347

IUPAC3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine
SMILESCc1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCCF)cc4F)o3)n2)cc1
InChIInChI=1S/C22H20F2N6O/c1-13-2-5-15(6-3-13)18-12-27-20(25)19(28-18)22-30-29-21(31-22)16-7-4-14(10-17(16)24)11-26-9-8-23/h2-7,10,12,26H,8-9,11H2,1H3,(H2,25,27)
InChIKeyKPDBZPDCHYHUED-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.95
Rot. Bonds7

About 3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine

3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine (PubChem CID 135270347) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine
PubChem CID135270347
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine
SMILESCc1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCCF)cc4F)o3)n2)cc1
InChIInChI=1S/C22H20F2N6O/c1-13-2-5-15(6-3-13)18-12-27-20(25)19(28-18)22-30-29-21(31-22)16-7-4-14(10-17(16)24)11-26-9-8-23/h2-7,10,12,26H,8-9,11H2,1H3,(H2,25,27)
InChIKeyKPDBZPDCHYHUED-UHFFFAOYSA-N
XLogP3.95
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[5-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol
CID 135270415
5-[4-(4-fluorobutan-2-ylsulfonyl)phenyl]-3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 59471877
5-(4-butan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-[[[(2R)-2-fluoropropyl]amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 59471933
5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;molecular hydrogen
CID 157359476
3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine;3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine;3-[5-[4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine;3-[5-[4-[(2-fluoropropylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxolan-3-ylsulfonyl)phenyl]pyrazin-2-amine
CID 159128765
3-[3-[4-(ethylaminomethyl)-2-fluorophenyl]-1,2-oxazol-5-yl]-5-(4-methylphenyl)pyrazin-2-amine
CID 135270056
(2S)-2-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methylamino]propan-1-ol
CID 59472300
3-[5-[2-fluoro-4-[(1-fluoropropan-2-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfanyl)phenyl]pyrazin-2-amine
CID 135270057
3-[5-[2-fluoro-4-[[(3-methyloxiran-2-yl)amino]methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
CID 141472952
5-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 59472380
3-[3-[2-fluoro-4-[(2-fluoropropylamino)methyl]phenyl]-1,2-oxazol-5-yl]-5-(4-methylphenyl)pyrazin-2-amine
CID 166971160
5-[4-[(Z)-ethylidene(oxan-4-yl)-λ4-sulfanyl]phenyl]-3-[5-[4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
CID 149373962

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine (CID 135270347) is 3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine is Cc1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNCCF)cc4F)o3)n2)cc1.
What is the InChIKey of 3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine?
The InChIKey is KPDBZPDCHYHUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O/c1-13-2-5-15(6-3-13)18-12-27-20(25)19(28-18)22-30-29-21(31-22)16-7-4-14(10-17(16)24)11-26-9-8-23/h2-7,10,12,26H,8-9,11H2,1H3,(H2,25,27).
What are the key properties of 3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine?
3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine has a molecular weight of 422.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-fluoro-4-[(2-fluoroethylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]-5-(4-methylphenyl)pyrazin-2-amine is sourced from PubChem (CID 135270347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).