6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

C23H22F2N4O2 — CID 167423765

About 6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (PubChem CID 167423765) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• PubChem CID: 167423765
• Molecular Formula: C23H22F2N4O2
• Molecular Weight: 424.45 g/mol
• Exact Mass: 424.17
• IUPAC Name: 6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2C3CC[C@H]2CN(C(=O)COC2(c4ccc(F)cc4F)CC2)C3)nc1
• InChI: InChI=1S/C23H22F2N4O2/c24-16-2-5-19(20(25)9-16)23(7-8-23)31-14-22(30)28-12-17-3-4-18(13-28)29(17)21-6-1-15(10-26)11-27-21/h1-2,5-6,9,11,17-18H,3-4,7-8,12-14H2/t17-,18?/m0/s1
• InChIKey: GWGXZOJOJUSBQD-ZENAZSQFSA-N
• XLogP: 3.12
• TPSA: 69.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.45
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (CID 167423765) is 6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2C3CC[C@H]2CN(C(=O)COC2(c4ccc(F)cc4F)CC2)C3)nc1.

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

The InChIKey is GWGXZOJOJUSBQD-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c24-16-2-5-19(20(25)9-16)23(7-8-23)31-14-22(30)28-12-17-3-4-18(13-28)29(17)21-6-1-15(10-26)11-27-21/h1-2,5-6,9,11,17-18H,3-4,7-8,12-14H2/t17-,18?/m0/s1.

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

6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile has a molecular weight of 424.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5S)-3-[2-[1-(2,4-difluorophenyl)cyclopropyl]oxyacetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167423765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).