2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile

C22H28FN5 — CID 171779818

IUPAC2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(F)c(C#N)c(N2C[C@@H](C)N(Cc3cccnn3)[C@@H](C)C2)c1
InChIInChI=1S/C22H28FN5/c1-15(2)8-18-9-21(23)20(11-24)22(10-18)27-12-16(3)28(17(4)13-27)14-19-6-5-7-25-26-19/h5-7,9-10,15-17H,8,12-14H2,1-4H3/t16-,17+
InChIKeyDORBDBIZYZQEDN-CALCHBBNSA-N
MW381.50 g/mol
LogP3.79
Rot. Bonds5

About 2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile

2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile (PubChem CID 171779818) has the molecular formula C22H28FN5 and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile.

Molecular Properties

Compound Name2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
PubChem CID171779818
Molecular FormulaC22H28FN5
Molecular Weight381.50 g/mol
Exact Mass381.23
IUPAC Name2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile
SMILESCC(C)Cc1cc(F)c(C#N)c(N2C[C@@H](C)N(Cc3cccnn3)[C@@H](C)C2)c1
InChIInChI=1S/C22H28FN5/c1-15(2)8-18-9-21(23)20(11-24)22(10-18)27-12-16(3)28(17(4)13-27)14-19-6-5-7-25-26-19/h5-7,9-10,15-17H,8,12-14H2,1-4H3/t16-,17+
InChIKeyDORBDBIZYZQEDN-CALCHBBNSA-N
XLogP3.79
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The IUPAC name of 2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile (CID 171779818) is 2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile.
What is the SMILES notation for 2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The canonical SMILES for 2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile is CC(C)Cc1cc(F)c(C#N)c(N2C[C@@H](C)N(Cc3cccnn3)[C@@H](C)C2)c1.
What is the InChIKey of 2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
The InChIKey is DORBDBIZYZQEDN-CALCHBBNSA-N. The full InChI is InChI=1S/C22H28FN5/c1-15(2)8-18-9-21(23)20(11-24)22(10-18)27-12-16(3)28(17(4)13-27)14-19-6-5-7-25-26-19/h5-7,9-10,15-17H,8,12-14H2,1-4H3/t16-,17+.
What are the key properties of 2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile?
2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile has a molecular weight of 381.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3,5-dimethyl-4-(pyridazin-3-ylmethyl)piperazin-1-yl]-6-fluoro-4-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 171779818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).