2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

C28H22ClF2N5O2S2 — CID 46853186

About 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 46853186) has the molecular formula C28H22ClF2N5O2S2 and a molecular weight of 598.10 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 46853186
• Molecular Formula: C28H22ClF2N5O2S2
• Molecular Weight: 598.10 g/mol
• Exact Mass: 597.09
• IUPAC Name: 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
• SMILES: CN(CC(F)F)c1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N
• InChI: InChI=1S/C28H22ClF2N5O2S2/c1-36(14-24(30)31)26-22(12-32)25(17-4-8-21(9-5-17)38-11-10-37)23(13-33)28(35-26)40-16-20-15-39-27(34-20)18-2-6-19(29)7-3-18/h2-9,15,24,37H,10-11,14,16H2,1H3
• InChIKey: GWSPJBJDOPVITF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 106.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.10
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (CID 46853186) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is CN(CC(F)F)c1nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c(-c2ccc(OCCO)cc2)c1C#N.

What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?

The InChIKey is GWSPJBJDOPVITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N5O2S2/c1-36(14-24(30)31)26-22(12-32)25(17-4-8-21(9-5-17)38-11-10-37)23(13-33)28(35-26)40-16-20-15-39-27(34-20)18-2-6-19(29)7-3-18/h2-9,15,24,37H,10-11,14,16H2,1H3.

What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 598.10 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[2,2-difluoroethyl(methyl)amino]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 46853186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).