2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile

C21H18FN5O — CID 162784475

About 2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile

2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile (PubChem CID 162784475) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile
• PubChem CID: 162784475
• Molecular Formula: C21H18FN5O
• Molecular Weight: 375.41 g/mol
• Exact Mass: 375.15
• IUPAC Name: 2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile
• SMILES: N#Cc1cc(C[C@@H]2CCCN(c3cc(-c4ccncc4)[nH]n3)C2=O)ccc1F
• InChI: InChI=1S/C21H18FN5O/c22-18-4-3-14(11-17(18)13-23)10-16-2-1-9-27(21(16)28)20-12-19(25-26-20)15-5-7-24-8-6-15/h3-8,11-12,16H,1-2,9-10H2,(H,25,26)/t16-/m0/s1
• InChIKey: LSGMDCPILPLMQP-INIZCTEOSA-N
• XLogP: 3.47
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.41
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile (CID 162784475) is 2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile.

What is the SMILES notation for 2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile?

The canonical SMILES for 2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile is N#Cc1cc(C[C@@H]2CCCN(c3cc(-c4ccncc4)[nH]n3)C2=O)ccc1F.

What is the InChIKey of 2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile?

The InChIKey is LSGMDCPILPLMQP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18FN5O/c22-18-4-3-14(11-17(18)13-23)10-16-2-1-9-27(21(16)28)20-12-19(25-26-20)15-5-7-24-8-6-15/h3-8,11-12,16H,1-2,9-10H2,(H,25,26)/t16-/m0/s1.

What are the key properties of 2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile?

2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile has a molecular weight of 375.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 162784475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).