4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile

C24H28F3N5O — CID 138484114

IUPAC4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESC[C@@H]1CN([C@@H](C)c2cccc(C3CCC3)c2CC(F)(F)F)CCN1c1cn[nH]c(=O)c1C#N
InChIInChI=1S/C24H28F3N5O/c1-15-14-31(9-10-32(15)22-13-29-30-23(33)21(22)12-28)16(2)18-7-4-8-19(17-5-3-6-17)20(18)11-24(25,26)27/h4,7-8,13,15-17H,3,5-6,9-11,14H2,1-2H3,(H,30,33)/t15-,16+/m1/s1
InChIKeyKIHWWEMXXGHDFI-CVEARBPZSA-N
MW459.52 g/mol
LogP4.29
Rot. Bonds5

About 4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile

4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 138484114) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID138484114
Molecular FormulaC24H28F3N5O
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESC[C@@H]1CN([C@@H](C)c2cccc(C3CCC3)c2CC(F)(F)F)CCN1c1cn[nH]c(=O)c1C#N
InChIInChI=1S/C24H28F3N5O/c1-15-14-31(9-10-32(15)22-13-29-30-23(33)21(22)12-28)16(2)18-7-4-8-19(17-5-3-6-17)20(18)11-24(25,26)27/h4,7-8,13,15-17H,3,5-6,9-11,14H2,1-2H3,(H,30,33)/t15-,16+/m1/s1
InChIKeyKIHWWEMXXGHDFI-CVEARBPZSA-N
XLogP4.29
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The IUPAC name of 4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (CID 138484114) is 4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is C[C@@H]1CN([C@@H](C)c2cccc(C3CCC3)c2CC(F)(F)F)CCN1c1cn[nH]c(=O)c1C#N.
What is the InChIKey of 4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is KIHWWEMXXGHDFI-CVEARBPZSA-N. The full InChI is InChI=1S/C24H28F3N5O/c1-15-14-31(9-10-32(15)22-13-29-30-23(33)21(22)12-28)16(2)18-7-4-8-19(17-5-3-6-17)20(18)11-24(25,26)27/h4,7-8,13,15-17H,3,5-6,9-11,14H2,1-2H3,(H,30,33)/t15-,16+/m1/s1.
What are the key properties of 4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile has a molecular weight of 459.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[(1S)-1-[3-cyclobutyl-2-(2,2,2-trifluoroethyl)phenyl]ethyl]-2-methylpiperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 138484114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).