2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

C22H17F2N5O2S — CID 176709715

IUPAC2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCOCCOc1ccc(-c2c(C#N)c(SCc3cccnc3)nc(C(F)F)c2C#N)nc1
InChIInChI=1S/C22H17F2N5O2S/c1-30-7-8-31-15-4-5-18(28-12-15)19-16(9-25)20(21(23)24)29-22(17(19)10-26)32-13-14-3-2-6-27-11-14/h2-6,11-12,21H,7-8,13H2,1H3
InChIKeyDKFLCGXTHQVLEW-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.54
Rot. Bonds9

About 2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 176709715) has the molecular formula C22H17F2N5O2S and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID176709715
Molecular FormulaC22H17F2N5O2S
Molecular Weight453.47 g/mol
Exact Mass453.11
IUPAC Name2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESCOCCOc1ccc(-c2c(C#N)c(SCc3cccnc3)nc(C(F)F)c2C#N)nc1
InChIInChI=1S/C22H17F2N5O2S/c1-30-7-8-31-15-4-5-18(28-12-15)19-16(9-25)20(21(23)24)29-22(17(19)10-26)32-13-14-3-2-6-27-11-14/h2-6,11-12,21H,7-8,13H2,1H3
InChIKeyDKFLCGXTHQVLEW-UHFFFAOYSA-N
XLogP4.54
TPSA104.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[5-(1-methoxypropan-2-yloxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709835
2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709856
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
ethane;4-[5-(2-methoxyethoxy)-2-pyridinyl]-2-methyl-6-(3,3,3-trifluoropropylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709805
[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite
CID 176709684
2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 176710005
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 169151836
2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709706
2-amino-4-[5-(2-ethoxyethoxy)-2-pyridinyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709728
2-amino-4-[5-[(2R)-2-methoxypropoxy]-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709740
N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide
CID 58670195
5-(2-methoxyethoxy)-2-pyridin-2-ylpyridine
CID 137419223

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 176709715) is 2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is COCCOc1ccc(-c2c(C#N)c(SCc3cccnc3)nc(C(F)F)c2C#N)nc1.
What is the InChIKey of 2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is DKFLCGXTHQVLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2S/c1-30-7-8-31-15-4-5-18(28-12-15)19-16(9-25)20(21(23)24)29-22(17(19)10-26)32-13-14-3-2-6-27-11-14/h2-6,11-12,21H,7-8,13H2,1H3.
What are the key properties of 2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 453.47 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176709715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).