6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

C22H23FN4O3S — CID 167423720

About 6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (PubChem CID 167423720) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• PubChem CID: 167423720
• Molecular Formula: C22H23FN4O3S
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.15
• IUPAC Name: 6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• SMILES: CC(c1ccc(F)cc1)S(=O)(=O)CC(=O)N1CC2CC[C@@H](C1)N2c1ccc(C#N)cn1
• InChI: InChI=1S/C22H23FN4O3S/c1-15(17-3-5-18(23)6-4-17)31(29,30)14-22(28)26-12-19-7-8-20(13-26)27(19)21-9-2-16(10-24)11-25-21/h2-6,9,11,15,19-20H,7-8,12-14H2,1H3/t15?,19-,20?/m0/s1
• InChIKey: MYDJJKOPWJFWDR-YHDJDMAPSA-N
• XLogP: 2.45
• TPSA: 94.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (CID 167423720) is 6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is CC(c1ccc(F)cc1)S(=O)(=O)CC(=O)N1CC2CC[C@@H](C1)N2c1ccc(C#N)cn1.

What is the InChIKey of 6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The InChIKey is MYDJJKOPWJFWDR-YHDJDMAPSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-15(17-3-5-18(23)6-4-17)31(29,30)14-22(28)26-12-19-7-8-20(13-26)27(19)21-9-2-16(10-24)11-25-21/h2-6,9,11,15,19-20H,7-8,12-14H2,1H3/t15?,19-,20?/m0/s1.

What are the key properties of 6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile has a molecular weight of 442.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5S)-3-[2-[1-(4-fluorophenyl)ethylsulfonyl]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167423720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).