N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

C27H28FN5O4S — CID 85472816

About N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 85472816) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
• PubChem CID: 85472816
• Molecular Formula: C27H28FN5O4S
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.18
• IUPAC Name: N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
• SMILES: COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CN(Cc5ccccc5)C4)C(N)=N3)c2)nc1
• InChI: InChI=1S/C27H28FN5O4S/c1-26(21-12-19(8-10-22(21)28)31-24(34)23-11-9-20(37-2)13-30-23)17-38(35,36)27(25(29)32-26)15-33(16-27)14-18-6-4-3-5-7-18/h3-13H,14-17H2,1-2H3,(H2,29,32)(H,31,34)/t26-/m0/s1
• InChIKey: BSABFXDZWHHBFF-SANMLTNESA-N
• XLogP: 2.74
• TPSA: 126.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?

The IUPAC name of N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (CID 85472816) is N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)C4(CN(Cc5ccccc5)C4)C(N)=N3)c2)nc1.

What is the InChIKey of N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?

The InChIKey is BSABFXDZWHHBFF-SANMLTNESA-N. The full InChI is InChI=1S/C27H28FN5O4S/c1-26(21-12-19(8-10-22(21)28)31-24(34)23-11-9-20(37-2)13-30-23)17-38(35,36)27(25(29)32-26)15-33(16-27)14-18-6-4-3-5-7-18/h3-13H,14-17H2,1-2H3,(H2,29,32)(H,31,34)/t26-/m0/s1.

What are the key properties of N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?

N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(7R)-9-amino-2-benzyl-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 85472816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).