5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C21H21ClFN9O2 — CID 152719121

IUPAC5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc(CNC(=O)c4noc(C(C)(C)C)n4)c(Cl)c3F)n2)n1
InChIInChI=1S/C21H21ClFN9O2/c1-21(2,3)19-28-17(31-34-19)18(33)24-9-11-5-6-12(15(23)14(11)22)16-25-10-26-20(29-16)27-13-7-8-32(4)30-13/h5-8,10H,9H2,1-4H3,(H,24,33)(H,25,26,27,29,30)
InChIKeyZVFXQLRLQAAFEO-UHFFFAOYSA-N
MW485.91 g/mol
LogP3.42
Rot. Bonds6

About 5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 152719121) has the molecular formula C21H21ClFN9O2 and a molecular weight of 485.91 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID152719121
Molecular FormulaC21H21ClFN9O2
Molecular Weight485.91 g/mol
Exact Mass485.15
IUPAC Name5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc(CNC(=O)c4noc(C(C)(C)C)n4)c(Cl)c3F)n2)n1
InChIInChI=1S/C21H21ClFN9O2/c1-21(2,3)19-28-17(31-34-19)18(33)24-9-11-5-6-12(15(23)14(11)22)16-25-10-26-20(29-16)27-13-7-8-32(4)30-13/h5-8,10H,9H2,1-4H3,(H,24,33)(H,25,26,27,29,30)
InChIKeyZVFXQLRLQAAFEO-UHFFFAOYSA-N
XLogP3.42
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 152719121) is 5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cn1ccc(Nc2ncnc(-c3ccc(CNC(=O)c4noc(C(C)(C)C)n4)c(Cl)c3F)n2)n1.
What is the InChIKey of 5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is ZVFXQLRLQAAFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN9O2/c1-21(2,3)19-28-17(31-34-19)18(33)24-9-11-5-6-12(15(23)14(11)22)16-25-10-26-20(29-16)27-13-7-8-32(4)30-13/h5-8,10H,9H2,1-4H3,(H,24,33)(H,25,26,27,29,30).
What are the key properties of 5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 485.91 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 152719121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).