2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile

C25H21FN6O — CID 135355450

IUPAC2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(N3CCCC3)nc2)cc1=O
InChIInChI=1S/C25H21FN6O/c1-30-16-21(18-14-29-32(15-18)23-6-4-5-22(26)20(23)12-27)19(11-25(30)33)17-7-8-24(28-13-17)31-9-2-3-10-31/h4-8,11,13-16H,2-3,9-10H2,1H3
InChIKeyQCFBXFJSAUTGBX-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.91
Rot. Bonds4

About 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355450) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355450
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(N3CCCC3)nc2)cc1=O
InChIInChI=1S/C25H21FN6O/c1-30-16-21(18-14-29-32(15-18)23-6-4-5-22(26)20(23)12-27)19(11-25(30)33)17-7-8-24(28-13-17)31-9-2-3-10-31/h4-8,11,13-16H,2-3,9-10H2,1H3
InChIKeyQCFBXFJSAUTGBX-UHFFFAOYSA-N
XLogP3.91
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355450) is 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(N3CCCC3)nc2)cc1=O.
What is the InChIKey of 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is QCFBXFJSAUTGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O/c1-30-16-21(18-14-29-32(15-18)23-6-4-5-22(26)20(23)12-27)19(11-25(30)33)17-7-8-24(28-13-17)31-9-2-3-10-31/h4-8,11,13-16H,2-3,9-10H2,1H3.
What are the key properties of 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 440.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-pyrrolidin-1-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).