6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile

C22H23FN6O2S — CID 161191920

About 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile

6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile (PubChem CID 161191920) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
• PubChem CID: 161191920
• Molecular Formula: C22H23FN6O2S
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.16
• IUPAC Name: 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile
• SMILES: C[C@@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1
• InChI: InChI=1S/C22H23FN6O2S/c1-22(14-32(31)27-8-2-3-9-29(32)21(25)28-22)17-10-15(4-6-18(17)23)11-20(30)19-7-5-16(12-24)13-26-19/h4-7,10,13H,2-3,8-9,11,14H2,1H3,(H2,25,28)/t22-,32+/m0/s1
• InChIKey: UTVIHVCIVGLPRG-GHRAFVERSA-N
• XLogP: 2.54
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile (CID 161191920) is 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile is C[C@@]1(c2cc(CC(=O)c3ccc(C#N)cn3)ccc2F)C[S@@]2(=O)=NCCCCN2C(N)=N1.

What is the InChIKey of 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?

The InChIKey is UTVIHVCIVGLPRG-GHRAFVERSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-22(14-32(31)27-8-2-3-9-29(32)21(25)28-22)17-10-15(4-6-18(17)23)11-20(30)19-7-5-16(12-24)13-26-19/h4-7,10,13H,2-3,8-9,11,14H2,1H3,(H2,25,28)/t22-,32+/m0/s1.

What are the key properties of 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile?

6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile has a molecular weight of 454.53 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-[(1R,10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 161191920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).