3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile

C24H22F3N5O — CID 67090319

IUPAC3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile
SMILESCn1cc(-c2ccc(F)cc2)c(C(=O)N2CCCC[C@H]2CNc2c(F)cc(C#N)cc2F)n1
InChIInChI=1S/C24H22F3N5O/c1-31-14-19(16-5-7-17(25)8-6-16)22(30-31)24(33)32-9-3-2-4-18(32)13-29-23-20(26)10-15(12-28)11-21(23)27/h5-8,10-11,14,18,29H,2-4,9,13H2,1H3/t18-/m0/s1
InChIKeyWUAKUMUZBINEDV-SFHVURJKSA-N
MW453.47 g/mol
LogP4.48
Rot. Bonds5

About 3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile

3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile (PubChem CID 67090319) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile
PubChem CID67090319
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile
SMILESCn1cc(-c2ccc(F)cc2)c(C(=O)N2CCCC[C@H]2CNc2c(F)cc(C#N)cc2F)n1
InChIInChI=1S/C24H22F3N5O/c1-31-14-19(16-5-7-17(25)8-6-16)22(30-31)24(33)32-9-3-2-4-18(32)13-29-23-20(26)10-15(12-28)11-21(23)27/h5-8,10-11,14,18,29H,2-4,9,13H2,1H3/t18-/m0/s1
InChIKeyWUAKUMUZBINEDV-SFHVURJKSA-N
XLogP4.48
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile (CID 67090319) is 3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile is Cn1cc(-c2ccc(F)cc2)c(C(=O)N2CCCC[C@H]2CNc2c(F)cc(C#N)cc2F)n1.
What is the InChIKey of 3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile?
The InChIKey is WUAKUMUZBINEDV-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-31-14-19(16-5-7-17(25)8-6-16)22(30-31)24(33)32-9-3-2-4-18(32)13-29-23-20(26)10-15(12-28)11-21(23)27/h5-8,10-11,14,18,29H,2-4,9,13H2,1H3/t18-/m0/s1.
What are the key properties of 3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile?
3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile has a molecular weight of 453.47 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(2S)-1-[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]piperidin-2-yl]methylamino]benzonitrile is sourced from PubChem (CID 67090319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).