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

C22H24FN9O2 — CID 151907719

IUPAC3-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(CNC(=O)c2nc(C(C)(C)C)no2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C22H24FN9O2/c1-12-13(8-24-18(33)19-30-20(31-34-19)22(2,3)4)6-7-15(16(12)23)17-25-11-26-21(29-17)28-14-9-27-32(5)10-14/h6-7,9-11H,8H2,1-5H3,(H,24,33)(H,25,26,28,29)
InChIKeySUCDIVOQTJFZHZ-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.07
Rot. Bonds6

About 3-tert-butyl-N-[[3-fluoro-2-methyl-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-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 151907719) has the molecular formula C22H24FN9O2 and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-tert-butyl-N-[[3-fluoro-2-methyl-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-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID151907719
Molecular FormulaC22H24FN9O2
Molecular Weight465.49 g/mol
Exact Mass465.20
IUPAC Name3-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1c(CNC(=O)c2nc(C(C)(C)C)no2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C22H24FN9O2/c1-12-13(8-24-18(33)19-30-20(31-34-19)22(2,3)4)6-7-15(16(12)23)17-25-11-26-21(29-17)28-14-9-27-32(5)10-14/h6-7,9-11H,8H2,1-5H3,(H,24,33)(H,25,26,28,29)
InChIKeySUCDIVOQTJFZHZ-UHFFFAOYSA-N
XLogP3.07
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[3-fluoro-2-methyl-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-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 151907719) is 3-tert-butyl-N-[[3-fluoro-2-methyl-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-[[3-fluoro-2-methyl-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-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1c(CNC(=O)c2nc(C(C)(C)C)no2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F.
What is the InChIKey of 3-tert-butyl-N-[[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is SUCDIVOQTJFZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9O2/c1-12-13(8-24-18(33)19-30-20(31-34-19)22(2,3)4)6-7-15(16(12)23)17-25-11-26-21(29-17)28-14-9-27-32(5)10-14/h6-7,9-11H,8H2,1-5H3,(H,24,33)(H,25,26,28,29).
What are the key properties of 3-tert-butyl-N-[[3-fluoro-2-methyl-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-[[3-fluoro-2-methyl-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 465.49 g/mol, XLogP of 3.07, 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-[[3-fluoro-2-methyl-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 151907719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).