2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile

C23H24FN5O — CID 118294833

IUPAC2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile
SMILESCOc1cc(C2CCN(C)CC2)ccc1-c1cc(Nc2ccc(C#N)c(F)c2)n[nH]1
InChIInChI=1S/C23H24FN5O/c1-29-9-7-15(8-10-29)16-4-6-19(22(11-16)30-2)21-13-23(28-27-21)26-18-5-3-17(14-25)20(24)12-18/h3-6,11-13,15H,7-10H2,1-2H3,(H2,26,27,28)
InChIKeyTZZSGPOSQHMHHK-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.65
Rot. Bonds5

About 2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile

2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile (PubChem CID 118294833) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile
PubChem CID118294833
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile
SMILESCOc1cc(C2CCN(C)CC2)ccc1-c1cc(Nc2ccc(C#N)c(F)c2)n[nH]1
InChIInChI=1S/C23H24FN5O/c1-29-9-7-15(8-10-29)16-4-6-19(22(11-16)30-2)21-13-23(28-27-21)26-18-5-3-17(14-25)20(24)12-18/h3-6,11-13,15H,7-10H2,1-2H3,(H2,26,27,28)
InChIKeyTZZSGPOSQHMHHK-UHFFFAOYSA-N
XLogP4.65
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methoxy-4-(6-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)benzonitrile
CID 86710662
5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294817
N-[5-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 59173909
5-[[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294594
5-[[5-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294621
5-[[5-[4-(3-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294629
5-[[5-[4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294648
5-[[5-[4-(3-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294660
5-[[5-(5-fluoro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294734
5-[[5-[5-fluoro-2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294745
5-[[5-[4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294758
5-[[5-[4-(4-fluoro-1-propan-2-ylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294763

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile (CID 118294833) is 2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile is COc1cc(C2CCN(C)CC2)ccc1-c1cc(Nc2ccc(C#N)c(F)c2)n[nH]1.
What is the InChIKey of 2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile?
The InChIKey is TZZSGPOSQHMHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O/c1-29-9-7-15(8-10-29)16-4-6-19(22(11-16)30-2)21-13-23(28-27-21)26-18-5-3-17(14-25)20(24)12-18/h3-6,11-13,15H,7-10H2,1-2H3,(H2,26,27,28).
What are the key properties of 2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile?
2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile has a molecular weight of 405.48 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile is sourced from PubChem (CID 118294833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).