4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile

C24H24FN5O — CID 163789999

IUPAC4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2cn(CC(=O)N3CCC[C@@H](N)C3)nc2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C24H24FN5O/c1-16-4-6-17(7-5-16)21-14-30(15-23(31)29-10-2-3-20(27)13-29)28-24(21)18-8-9-19(12-26)22(25)11-18/h4-9,11,14,20H,2-3,10,13,15,27H2,1H3/t20-/m1/s1
InChIKeyQDEYDJJAOOMSPG-HXUWFJFHSA-N
MW417.49 g/mol
LogP3.49
Rot. Bonds4

About 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile

4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 163789999) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID163789999
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2cn(CC(=O)N3CCC[C@@H](N)C3)nc2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C24H24FN5O/c1-16-4-6-17(7-5-16)21-14-30(15-23(31)29-10-2-3-20(27)13-29)28-24(21)18-8-9-19(12-26)22(25)11-18/h4-9,11,14,20H,2-3,10,13,15,27H2,1H3/t20-/m1/s1
InChIKeyQDEYDJJAOOMSPG-HXUWFJFHSA-N
XLogP3.49
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 163789999) is 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is Cc1ccc(-c2cn(CC(=O)N3CCC[C@@H](N)C3)nc2-c2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is QDEYDJJAOOMSPG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-16-4-6-17(7-5-16)21-14-30(15-23(31)29-10-2-3-20(27)13-29)28-24(21)18-8-9-19(12-26)22(25)11-18/h4-9,11,14,20H,2-3,10,13,15,27H2,1H3/t20-/m1/s1.
What are the key properties of 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile?
4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 417.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 163789999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).