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

C23H25FN8O2 — CID 159412520

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CCC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C23H25FN8O2/c1-13-8-16(19-25-12-26-22(29-19)28-15-10-27-32(5)11-15)17(24)9-14(13)6-7-18(33)20-30-21(31-34-20)23(2,3)4/h8-12H,6-7H2,1-5H3,(H,25,26,28,29)
InChIKeyCXMLOCNQVZDINM-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.96
Rot. Bonds7

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

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (PubChem CID 159412520) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
PubChem CID159412520
Molecular FormulaC23H25FN8O2
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CCC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C23H25FN8O2/c1-13-8-16(19-25-12-26-22(29-19)28-15-10-27-32(5)11-15)17(24)9-14(13)6-7-18(33)20-30-21(31-34-20)23(2,3)4/h8-12H,6-7H2,1-5H3,(H,25,26,28,29)
InChIKeyCXMLOCNQVZDINM-UHFFFAOYSA-N
XLogP3.96
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (CID 159412520) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is Cc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CCC(=O)c1nc(C(C)(C)C)no1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The InChIKey is CXMLOCNQVZDINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-13-8-16(19-25-12-26-22(29-19)28-15-10-27-32(5)11-15)17(24)9-14(13)6-7-18(33)20-30-21(31-34-20)23(2,3)4/h8-12H,6-7H2,1-5H3,(H,25,26,28,29).
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one has a molecular weight of 464.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 159412520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).