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

C21H17FN6O — CID 168786983

IUPAC3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
SMILESN#Cc1cccc(N2Cc3nn(-c4ccc(N5CC[C@@H](F)C5)nc4)cc3C2=O)c1
InChIInChI=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
InChIKeyNQLNWJRKLCMASZ-OAHLLOKOSA-N
MW388.41 g/mol
LogP2.85
Rot. Bonds3

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 Name3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
PubChem CID168786983
Molecular FormulaC21H17FN6O
Molecular Weight388.41 g/mol
Exact Mass388.14
IUPAC Name3-[2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-4-oxo-6H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
SMILESN#Cc1cccc(N2Cc3nn(-c4ccc(N5CC[C@@H](F)C5)nc4)cc3C2=O)c1
InChIInChI=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
InChIKeyNQLNWJRKLCMASZ-OAHLLOKOSA-N
XLogP2.85
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).