3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

C15H15FN4O — CID 51939335

IUPAC3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@@H](O)c2ccccc2F)c(C#N)c1C
InChIInChI=1S/C15H15FN4O/c1-9-10(2)19-20-15(12(9)7-17)18-8-14(21)11-5-3-4-6-13(11)16/h3-6,14,21H,8H2,1-2H3,(H,18,20)/t14-/m1/s1
InChIKeyVDLVBAOASZPINW-CQSZACIVSA-N
MW286.31 g/mol
LogP2.25
Rot. Bonds4

About 3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 51939335) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID51939335
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NC[C@@H](O)c2ccccc2F)c(C#N)c1C
InChIInChI=1S/C15H15FN4O/c1-9-10(2)19-20-15(12(9)7-17)18-8-14(21)11-5-3-4-6-13(11)16/h3-6,14,21H,8H2,1-2H3,(H,18,20)/t14-/m1/s1
InChIKeyVDLVBAOASZPINW-CQSZACIVSA-N
XLogP2.25
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile 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-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 51939335) is 3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NC[C@@H](O)c2ccccc2F)c(C#N)c1C.
What is the InChIKey of 3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is VDLVBAOASZPINW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-9-10(2)19-20-15(12(9)7-17)18-8-14(21)11-5-3-4-6-13(11)16/h3-6,14,21H,8H2,1-2H3,(H,18,20)/t14-/m1/s1.
What are the key properties of 3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 286.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 51939335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).