3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile

C24H22F3N5O — CID 67090321

IUPAC3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile
SMILESCn1cc(-c2ccc(F)cc2)c(C(=O)[C@@H](Nc2c(F)cc(C#N)cc2F)C2CCCCN2)n1
InChIInChI=1S/C24H22F3N5O/c1-32-13-17(15-5-7-16(25)8-6-15)21(31-32)24(33)23(20-4-2-3-9-29-20)30-22-18(26)10-14(12-28)11-19(22)27/h5-8,10-11,13,20,23,29-30H,2-4,9H2,1H3/t20?,23-/m0/s1
InChIKeyMQCPDFMEMUIRIT-AKRCKQFNSA-N
MW453.47 g/mol
LogP4.18
Rot. Bonds6

About 3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile

3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile (PubChem CID 67090321) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile
PubChem CID67090321
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile
SMILESCn1cc(-c2ccc(F)cc2)c(C(=O)[C@@H](Nc2c(F)cc(C#N)cc2F)C2CCCCN2)n1
InChIInChI=1S/C24H22F3N5O/c1-32-13-17(15-5-7-16(25)8-6-15)21(31-32)24(33)23(20-4-2-3-9-29-20)30-22-18(26)10-14(12-28)11-19(22)27/h5-8,10-11,13,20,23,29-30H,2-4,9H2,1H3/t20?,23-/m0/s1
InChIKeyMQCPDFMEMUIRIT-AKRCKQFNSA-N
XLogP4.18
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile (CID 67090321) is 3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile is Cn1cc(-c2ccc(F)cc2)c(C(=O)[C@@H](Nc2c(F)cc(C#N)cc2F)C2CCCCN2)n1.
What is the InChIKey of 3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile?
The InChIKey is MQCPDFMEMUIRIT-AKRCKQFNSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-32-13-17(15-5-7-16(25)8-6-15)21(31-32)24(33)23(20-4-2-3-9-29-20)30-22-18(26)10-14(12-28)11-19(22)27/h5-8,10-11,13,20,23,29-30H,2-4,9H2,1H3/t20?,23-/m0/s1.
What are the key properties of 3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile?
3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile has a molecular weight of 453.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(1S)-2-[4-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2-oxo-1-piperidin-2-ylethyl]amino]benzonitrile is sourced from PubChem (CID 67090321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).