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

C25H27FN8O2 — CID 160800233

IUPAC1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCn1ccc(Nc2ncnc(-c3ccc(CCC(=O)c4nc(C(C)(C)C)no4)c(C4CC4)c3F)n2)n1
InChIInChI=1S/C25H27FN8O2/c1-25(2,3)23-31-22(36-33-23)17(35)10-8-15-7-9-16(20(26)19(15)14-5-6-14)21-27-13-28-24(30-21)29-18-11-12-34(4)32-18/h7,9,11-14H,5-6,8,10H2,1-4H3,(H,27,28,29,30,32)
InChIKeyXUKJSDQSSSDLRF-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.53
Rot. Bonds8

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

1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (PubChem CID 160800233) has the molecular formula C25H27FN8O2 and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-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-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
PubChem CID160800233
Molecular FormulaC25H27FN8O2
Molecular Weight490.54 g/mol
Exact Mass490.22
IUPAC Name1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCn1ccc(Nc2ncnc(-c3ccc(CCC(=O)c4nc(C(C)(C)C)no4)c(C4CC4)c3F)n2)n1
InChIInChI=1S/C25H27FN8O2/c1-25(2,3)23-31-22(36-33-23)17(35)10-8-15-7-9-16(20(26)19(15)14-5-6-14)21-27-13-28-24(30-21)29-18-11-12-34(4)32-18/h7,9,11-14H,5-6,8,10H2,1-4H3,(H,27,28,29,30,32)
InChIKeyXUKJSDQSSSDLRF-UHFFFAOYSA-N
XLogP4.53
TPSA124.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-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-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (CID 160800233) is 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-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-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-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-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is Cn1ccc(Nc2ncnc(-c3ccc(CCC(=O)c4nc(C(C)(C)C)no4)c(C4CC4)c3F)n2)n1.
What is the InChIKey of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The InChIKey is XUKJSDQSSSDLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2/c1-25(2,3)23-31-22(36-33-23)17(35)10-8-15-7-9-16(20(26)19(15)14-5-6-14)21-27-13-28-24(30-21)29-18-11-12-34(4)32-18/h7,9,11-14H,5-6,8,10H2,1-4H3,(H,27,28,29,30,32).
What are the key properties of 1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one has a molecular weight of 490.54 g/mol, XLogP of 4.53, 8 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-[2-cyclopropyl-3-fluoro-4-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 160800233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).