3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

C25H28FN9O2 — CID 150457596

IUPAC3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)n2)n1
InChIInChI=1S/C25H28FN9O2/c1-25(2,3)23-32-22(37-34-23)21(36)29-17-8-6-5-7-15-14(17)9-10-16(19(15)26)20-27-13-28-24(31-20)30-18-11-12-35(4)33-18/h9-13,17H,5-8H2,1-4H3,(H,29,36)(H,27,28,30,31,33)/t17-/m1/s1
InChIKeyHPCNLUGLZBINSG-QGZVFWFLSA-N
MW505.56 g/mol
LogP4.03
Rot. Bonds5

About 3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 150457596) has the molecular formula C25H28FN9O2 and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID150457596
Molecular FormulaC25H28FN9O2
Molecular Weight505.56 g/mol
Exact Mass505.23
IUPAC Name3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)n2)n1
InChIInChI=1S/C25H28FN9O2/c1-25(2,3)23-32-22(37-34-23)21(36)29-17-8-6-5-7-15-14(17)9-10-16(19(15)26)20-27-13-28-24(31-20)30-18-11-12-35(4)33-18/h9-13,17H,5-8H2,1-4H3,(H,29,36)(H,27,28,30,31,33)/t17-/m1/s1
InChIKeyHPCNLUGLZBINSG-QGZVFWFLSA-N
XLogP4.03
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide (CID 150457596) is 3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide is Cn1ccc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)n2)n1.
What is the InChIKey of 3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is HPCNLUGLZBINSG-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28FN9O2/c1-25(2,3)23-32-22(37-34-23)21(36)29-17-8-6-5-7-15-14(17)9-10-16(19(15)26)20-27-13-28-24(31-20)30-18-11-12-35(4)33-18/h9-13,17H,5-8H2,1-4H3,(H,29,36)(H,27,28,30,31,33)/t17-/m1/s1.
What are the key properties of 3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 505.56 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 150457596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).