N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C21H22FN7O2S — CID 126723414

About N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 126723414) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
• PubChem CID: 126723414
• Molecular Formula: C21H22FN7O2S
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.15
• IUPAC Name: N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
• SMILES: C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS2(=O)=NCCCCN2C(N)=N1
• InChI: InChI=1S/C21H22FN7O2S/c1-21(13-32(31)26-8-2-3-9-29(32)20(24)28-21)16-10-15(5-6-17(16)22)27-19(30)18-7-4-14(11-23)12-25-18/h4-7,10,12H,2-3,8-9,13H2,1H3,(H2,24,28)(H,27,30)/t21-,32?/m0/s1
• InChIKey: TYXNQWJIQRANBK-GIFGLUKTSA-N
• XLogP: 2.37
• TPSA: 136.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?

The IUPAC name of N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 126723414) is N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?

The canonical SMILES for N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS2(=O)=NCCCCN2C(N)=N1.

What is the InChIKey of N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?

The InChIKey is TYXNQWJIQRANBK-GIFGLUKTSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-21(13-32(31)26-8-2-3-9-29(32)20(24)28-21)16-10-15(5-6-17(16)22)27-19(30)18-7-4-14(11-23)12-25-18/h4-7,10,12H,2-3,8-9,13H2,1H3,(H2,24,28)(H,27,30)/t21-,32?/m0/s1.

What are the key properties of N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?

N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 126723414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).