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

C21H21ClFN9O2 — CID 150038627

IUPAC3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCn1cc(Nc2ncnc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(Cl)c3F)n2)cn1
InChIInChI=1S/C21H21ClFN9O2/c1-21(2,3)19-30-18(34-31-19)17(33)24-7-11-5-6-13(15(23)14(11)22)16-25-10-26-20(29-16)28-12-8-27-32(4)9-12/h5-6,8-10H,7H2,1-4H3,(H,24,33)(H,25,26,28,29)
InChIKeyDIULYANLQLJLIQ-UHFFFAOYSA-N
MW485.91 g/mol
LogP3.42
Rot. Bonds6

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

3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 150038627) has the molecular formula C21H21ClFN9O2 and a molecular weight of 485.91 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID150038627
Molecular FormulaC21H21ClFN9O2
Molecular Weight485.91 g/mol
Exact Mass485.15
IUPAC Name3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCn1cc(Nc2ncnc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(Cl)c3F)n2)cn1
InChIInChI=1S/C21H21ClFN9O2/c1-21(2,3)19-30-18(34-31-19)17(33)24-7-11-5-6-13(15(23)14(11)22)16-25-10-26-20(29-16)28-12-8-27-32(4)9-12/h5-6,8-10H,7H2,1-4H3,(H,24,33)(H,25,26,28,29)
InChIKeyDIULYANLQLJLIQ-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 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

3-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
CID 135356003
3-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-5-carboxamide
CID 135356007
US10899753, Example 102
CID 147105375
US10899753, Example 49
CID 147691727
US10899753, Example 28
CID 148100782
US10899753, Example 69
CID 148350069
US10899753, Example 18
CID 148610946
US10899753, Example 13
CID 149050905
US10899753, Example 17
CID 149699258
US10899753, Example 30
CID 149850814
US10899753, Example 73
CID 149922052
US10899753, Example 47
CID 150066188

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 150038627) is 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cn1cc(Nc2ncnc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(Cl)c3F)n2)cn1.
What is the InChIKey of 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is DIULYANLQLJLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN9O2/c1-21(2,3)19-30-18(34-31-19)17(33)24-7-11-5-6-13(15(23)14(11)22)16-25-10-26-20(29-16)28-12-8-27-32(4)9-12/h5-6,8-10H,7H2,1-4H3,(H,24,33)(H,25,26,28,29).
What are the key properties of 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-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 3-tert-butyl-N-[[2-chloro-3-fluoro-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 150038627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).