2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile

C15H20F2N4 — CID 124596688

IUPAC2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile
SMILESCC[C@H]1CN(c2nc(C)ccc2C#N)CCN1CC(F)F
InChIInChI=1S/C15H20F2N4/c1-3-13-9-21(7-6-20(13)10-14(16)17)15-12(8-18)5-4-11(2)19-15/h4-5,13-14H,3,6-7,9-10H2,1-2H3/t13-/m0/s1
InChIKeySZOJJGPMHMVBEQ-ZDUSSCGKSA-N
MW294.35 g/mol
LogP2.43
Rot. Bonds4

About 2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile

2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile (PubChem CID 124596688) has the molecular formula C15H20F2N4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile
PubChem CID124596688
Molecular FormulaC15H20F2N4
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile
SMILESCC[C@H]1CN(c2nc(C)ccc2C#N)CCN1CC(F)F
InChIInChI=1S/C15H20F2N4/c1-3-13-9-21(7-6-20(13)10-14(16)17)15-12(8-18)5-4-11(2)19-15/h4-5,13-14H,3,6-7,9-10H2,1-2H3/t13-/m0/s1
InChIKeySZOJJGPMHMVBEQ-ZDUSSCGKSA-N
XLogP2.43
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 124868275
2-[3-(difluoromethyl)azetidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171994335
2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 95881137
2-[4-(1-cyanopropyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 63344062
[1-(3-cyano-6-methyl-2-pyridinyl)pyrrolidin-3-yl] hypofluorite;ethane
CID 144625430
4-(5-bromo-6-methyl-2-pyridinyl)-1-(2,2-difluoroethyl)-2-ethylpiperazine
CID 133452010
6-methyl-2-(2-methylthiomorpholin-4-yl)pyridine-3-carbonitrile
CID 115871169
2-[3-(methoxymethyl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 113343675
6-methyl-2-[3-(methylamino)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 115300809
4-[4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-fluoroquinazoline
CID 136518924
6-methyl-2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carbonitrile
CID 57401602
ethyl 4-[1-(3-cyano-6-methyl-2-pyridinyl)piperidin-3-yl]piperazine-1-carboxylate
CID 56882105

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile (CID 124596688) is 2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile is CC[C@H]1CN(c2nc(C)ccc2C#N)CCN1CC(F)F.
What is the InChIKey of 2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile?
The InChIKey is SZOJJGPMHMVBEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20F2N4/c1-3-13-9-21(7-6-20(13)10-14(16)17)15-12(8-18)5-4-11(2)19-15/h4-5,13-14H,3,6-7,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile?
2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile has a molecular weight of 294.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 124596688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).