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

C24H25FN4O2 — CID 167423685

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

6-[(5S)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]methoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (PubChem CID 167423685) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 6-[(5S)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]methoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(5S)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]methoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• PubChem CID: 167423685
• Molecular Formula: C24H25FN4O2
• Molecular Weight: 420.49 g/mol
• Exact Mass: 420.20
• IUPAC Name: 6-[(5S)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]methoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2C3CC[C@H]2CN(C(=O)COCC2(c4ccc(F)cc4)CC2)C3)nc1
• InChI: InChI=1S/C24H25FN4O2/c25-19-4-2-18(3-5-19)24(9-10-24)16-31-15-23(30)28-13-20-6-7-21(14-28)29(20)22-8-1-17(11-26)12-27-22/h1-5,8,12,20-21H,6-7,9-10,13-16H2/t20-,21?/m0/s1
• InChIKey: LHWULLKABPGJDB-BGERDNNASA-N
• XLogP: 3.02
• TPSA: 69.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.49
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(5S)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]methoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (CID 167423685) is 6-[(5S)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]methoxy]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)cyclopropyl]methoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(5S)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]methoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2C3CC[C@H]2CN(C(=O)COCC2(c4ccc(F)cc4)CC2)C3)nc1.

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

The InChIKey is LHWULLKABPGJDB-BGERDNNASA-N. The full InChI is InChI=1S/C24H25FN4O2/c25-19-4-2-18(3-5-19)24(9-10-24)16-31-15-23(30)28-13-20-6-7-21(14-28)29(20)22-8-1-17(11-26)12-27-22/h1-5,8,12,20-21H,6-7,9-10,13-16H2/t20-,21?/m0/s1.

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

6-[(5S)-3-[2-[[1-(4-fluorophenyl)cyclopropyl]methoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile has a molecular weight of 420.49 g/mol, XLogP of 3.02, 6 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-(4-fluorophenyl)cyclopropyl]methoxy]acetyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167423685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).