2-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]-1,3-oxazole-4-carboxamide

C26H29FN8O2 — CID 147294050

IUPAC2-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]-1,3-oxazole-4-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4NC(=O)c3coc(C(C)(C)C)n3)n2)n1
InChIInChI=1S/C26H29FN8O2/c1-26(2,3)24-31-19(13-37-24)23(36)30-18-8-6-5-7-16-15(18)9-10-17(21(16)27)22-28-14-29-25(33-22)32-20-11-12-35(4)34-20/h9-14,18H,5-8H2,1-4H3,(H,30,36)(H,28,29,32,33,34)/t18-/m1/s1
InChIKeyCUTKGSMMEVCHLK-GOSISDBHSA-N
MW504.57 g/mol
LogP4.64
Rot. Bonds5

About 2-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]-1,3-oxazole-4-carboxamide

2-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]-1,3-oxazole-4-carboxamide (PubChem CID 147294050) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-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]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-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]-1,3-oxazole-4-carboxamide
PubChem CID147294050
Molecular FormulaC26H29FN8O2
Molecular Weight504.57 g/mol
Exact Mass504.24
IUPAC Name2-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]-1,3-oxazole-4-carboxamide
SMILESCn1ccc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4NC(=O)c3coc(C(C)(C)C)n3)n2)n1
InChIInChI=1S/C26H29FN8O2/c1-26(2,3)24-31-19(13-37-24)23(36)30-18-8-6-5-7-16-15(18)9-10-17(21(16)27)22-28-14-29-25(33-22)32-20-11-12-35(4)34-20/h9-14,18H,5-8H2,1-4H3,(H,30,36)(H,28,29,32,33,34)/t18-/m1/s1
InChIKeyCUTKGSMMEVCHLK-GOSISDBHSA-N
XLogP4.64
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-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]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-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]-1,3-oxazole-4-carboxamide (CID 147294050) is 2-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]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-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]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-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]-1,3-oxazole-4-carboxamide is Cn1ccc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4NC(=O)c3coc(C(C)(C)C)n3)n2)n1.
What is the InChIKey of 2-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]-1,3-oxazole-4-carboxamide?
The InChIKey is CUTKGSMMEVCHLK-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-26(2,3)24-31-19(13-37-24)23(36)30-18-8-6-5-7-16-15(18)9-10-17(21(16)27)22-28-14-29-25(33-22)32-20-11-12-35(4)34-20/h9-14,18H,5-8H2,1-4H3,(H,30,36)(H,28,29,32,33,34)/t18-/m1/s1.
What are the key properties of 2-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]-1,3-oxazole-4-carboxamide?
2-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]-1,3-oxazole-4-carboxamide has a molecular weight of 504.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-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]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 147294050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).