3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile

C21H17FN6O — CID 168786983

About 3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile

3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile (PubChem CID 168786983) has the molecular formula C21H17FN6O and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
• PubChem CID: 168786983
• Molecular Formula: C21H17FN6O
• Molecular Weight: 388.41 g/mol
• Exact Mass: 388.14
• IUPAC Name: 3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
• SMILES: N#Cc1cccc(N2Cc3nn(-c4ccc(N5CC[C@@H](F)C5)nc4)cc3C2=O)c1
• InChI: InChI=1S/C21H17FN6O/c22-15-6-7-26(11-15)20-5-4-17(10-24-20)28-12-18-19(25-28)13-27(21(18)29)16-3-1-2-14(8-16)9-23/h1-5,8,10,12,15H,6-7,11,13H2/t15-/m1/s1
• InChIKey: NQLNWJRKLCMASZ-OAHLLOKOSA-N
• XLogP: 2.85
• TPSA: 78.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.41
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile?

The IUPAC name of 3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile (CID 168786983) is 3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile.

What is the SMILES notation for 3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile?

The canonical SMILES for 3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile is N#Cc1cccc(N2Cc3nn(-c4ccc(N5CC[C@@H](F)C5)nc4)cc3C2=O)c1.

What is the InChIKey of 3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile?

The InChIKey is NQLNWJRKLCMASZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17FN6O/c22-15-6-7-26(11-15)20-5-4-17(10-24-20)28-12-18-19(25-28)13-27(21(18)29)16-3-1-2-14(8-16)9-23/h1-5,8,10,12,15H,6-7,11,13H2/t15-/m1/s1.

What are the key properties of 3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile?

3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile has a molecular weight of 388.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 168786983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).