1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one

C24H26F2N8O2 — CID 161161509

IUPAC1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCn1ccc(Nc2ncnc(-c3ccc(CCC(=O)c4noc(C(C)(C)C)n4)c(CC(F)F)c3)n2)n1
InChIInChI=1S/C24H26F2N8O2/c1-24(2,3)22-30-21(33-36-22)17(35)8-7-14-5-6-15(11-16(14)12-18(25)26)20-27-13-28-23(31-20)29-19-9-10-34(4)32-19/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,27,28,29,31,32)
InChIKeyUPZFXFYQAPNUJK-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.32
Rot. Bonds9

About 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one

1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (PubChem CID 161161509) has the molecular formula C24H26F2N8O2 and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
PubChem CID161161509
Molecular FormulaC24H26F2N8O2
Molecular Weight496.52 g/mol
Exact Mass496.21
IUPAC Name1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCn1ccc(Nc2ncnc(-c3ccc(CCC(=O)c4noc(C(C)(C)C)n4)c(CC(F)F)c3)n2)n1
InChIInChI=1S/C24H26F2N8O2/c1-24(2,3)22-30-21(33-36-22)17(35)8-7-14-5-6-15(11-16(14)12-18(25)26)20-27-13-28-23(31-20)29-19-9-10-34(4)32-19/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,27,28,29,31,32)
InChIKeyUPZFXFYQAPNUJK-UHFFFAOYSA-N
XLogP4.32
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one with MolForge

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Related Compounds

5-(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-3-carboxamide
CID 135355838
5-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-3-carboxamide
CID 135356032
(R)-5-(tert-butyl)-N-(2-(2-((1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135355857
(S)-5-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135356018
5-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135356020
(R)-5-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1,2,4-oxadiazole-3-carboxamide
CID 135356168
N-((5R,8S)-8-fluoro-2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carboxamide
CID 135356258
US10899753, Example 71
CID 146969351
US10899753, Example 49
CID 147691727
US10899753, Example 113
CID 147745673
US10899753, Example 90
CID 147888203
US10899753, Example 111
CID 148337998

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The IUPAC name of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (CID 161161509) is 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is Cn1ccc(Nc2ncnc(-c3ccc(CCC(=O)c4noc(C(C)(C)C)n4)c(CC(F)F)c3)n2)n1.
What is the InChIKey of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The InChIKey is UPZFXFYQAPNUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O2/c1-24(2,3)22-30-21(33-36-22)17(35)8-7-14-5-6-15(11-16(14)12-18(25)26)20-27-13-28-23(31-20)29-19-9-10-34(4)32-19/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,27,28,29,31,32).
What are the key properties of 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one has a molecular weight of 496.52 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-3-[2-(2,2-difluoroethyl)-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 161161509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).