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

C25H28FN9O2 — CID 150421805

IUPAC5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C25H28FN9O2/c1-25(2,3)23-32-21(34-37-23)22(36)31-18-8-6-5-7-16-15(18)9-10-17(19(16)26)20-27-13-28-24(33-20)30-14-11-29-35(4)12-14/h9-13,18H,5-8H2,1-4H3,(H,31,36)(H,27,28,30,33)/t18-/m1/s1
InChIKeyHHYFQLZIOYAJFW-GOSISDBHSA-N
MW505.56 g/mol
LogP4.03
Rot. Bonds5

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

5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 150421805) has the molecular formula C25H28FN9O2 and a molecular weight of 505.56 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID150421805
Molecular FormulaC25H28FN9O2
Molecular Weight505.56 g/mol
Exact Mass505.23
IUPAC Name5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C25H28FN9O2/c1-25(2,3)23-32-21(34-37-23)22(36)31-18-8-6-5-7-16-15(18)9-10-17(19(16)26)20-27-13-28-24(33-20)30-14-11-29-35(4)12-14/h9-13,18H,5-8H2,1-4H3,(H,31,36)(H,27,28,30,33)/t18-/m1/s1
InChIKeyHHYFQLZIOYAJFW-GOSISDBHSA-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 5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 150421805) is 5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide is Cn1cc(Nc2ncnc(-c3ccc4c(c3F)CCCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is HHYFQLZIOYAJFW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28FN9O2/c1-25(2,3)23-32-21(34-37-23)22(36)31-18-8-6-5-7-16-15(18)9-10-17(19(16)26)20-27-13-28-24(33-20)30-14-11-29-35(4)12-14/h9-13,18H,5-8H2,1-4H3,(H,31,36)(H,27,28,30,33)/t18-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-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 5-tert-butyl-N-[(5R)-1-fluoro-2-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 150421805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).