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

C24H21FN6O — CID 135355298

IUPAC2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)Nc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C24H21FN6O/c1-15(2)29-23-8-7-16(11-27-23)18-9-24(32)30(3)14-20(18)17-12-28-31(13-17)22-6-4-5-21(25)19(22)10-26/h4-9,11-15H,1-3H3,(H,27,29)
InChIKeyZJPSBBIWQQCPPU-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.13
Rot. Bonds5

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

2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355298) has the molecular formula C24H21FN6O and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355298
Molecular FormulaC24H21FN6O
Molecular Weight428.47 g/mol
Exact Mass428.18
IUPAC Name2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)Nc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C24H21FN6O/c1-15(2)29-23-8-7-16(11-27-23)18-9-24(32)30(3)14-20(18)17-12-28-31(13-17)22-6-4-5-21(25)19(22)10-26/h4-9,11-15H,1-3H3,(H,27,29)
InChIKeyZJPSBBIWQQCPPU-UHFFFAOYSA-N
XLogP4.13
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
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-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355298) is 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile is CC(C)Nc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1.
What is the InChIKey of 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is ZJPSBBIWQQCPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O/c1-15(2)29-23-8-7-16(11-27-23)18-9-24(32)30(3)14-20(18)17-12-28-31(13-17)22-6-4-5-21(25)19(22)10-26/h4-9,11-15H,1-3H3,(H,27,29).
What are the key properties of 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 428.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 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-(propan-2-ylamino)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).