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

C22H22FN5O — CID 118294773

IUPAC2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile
SMILESCOc1cc(C2CCNCC2)ccc1-c1cc(Nc2ccc(C#N)c(F)c2)n[nH]1
InChIInChI=1S/C22H22FN5O/c1-29-21-10-15(14-6-8-25-9-7-14)3-5-18(21)20-12-22(28-27-20)26-17-4-2-16(13-24)19(23)11-17/h2-5,10-12,14,25H,6-9H2,1H3,(H2,26,27,28)
InChIKeyDMRAZPJBMRZGKU-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.31
Rot. Bonds5

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

2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile (PubChem CID 118294773) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile
PubChem CID118294773
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile
SMILESCOc1cc(C2CCNCC2)ccc1-c1cc(Nc2ccc(C#N)c(F)c2)n[nH]1
InChIInChI=1S/C22H22FN5O/c1-29-21-10-15(14-6-8-25-9-7-14)3-5-18(21)20-12-22(28-27-20)26-17-4-2-16(13-24)19(23)11-17/h2-5,10-12,14,25H,6-9H2,1H3,(H2,26,27,28)
InChIKeyDMRAZPJBMRZGKU-UHFFFAOYSA-N
XLogP4.31
TPSA85.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile?
The IUPAC name of 2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile (CID 118294773) is 2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile is COc1cc(C2CCNCC2)ccc1-c1cc(Nc2ccc(C#N)c(F)c2)n[nH]1.
What is the InChIKey of 2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile?
The InChIKey is DMRAZPJBMRZGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-29-21-10-15(14-6-8-25-9-7-14)3-5-18(21)20-12-22(28-27-20)26-17-4-2-16(13-24)19(23)11-17/h2-5,10-12,14,25H,6-9H2,1H3,(H2,26,27,28).
What are the key properties of 2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile?
2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile has a molecular weight of 391.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-(2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]amino]benzonitrile is sourced from PubChem (CID 118294773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).