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

C25H18F2N6O2S2 — CID 11699455

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

2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 11699455) has the molecular formula C25H18F2N6O2S2 and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 11699455
• Molecular Formula: C25H18F2N6O2S2
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.09
• IUPAC Name: 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
• SMILES: N#Cc1c(N)nc(SCc2csc(Nc3ccc(F)cc3F)n2)c(C#N)c1-c1ccc(OCCO)cc1
• InChI: InChI=1S/C25H18F2N6O2S2/c26-15-3-6-21(20(27)9-15)32-25-31-16(13-37-25)12-36-24-19(11-29)22(18(10-28)23(30)33-24)14-1-4-17(5-2-14)35-8-7-34/h1-6,9,13,34H,7-8,12H2,(H2,30,33)(H,31,32)
• InChIKey: FTJKNOAKEGXJBG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 140.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (CID 11699455) is 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.

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

The canonical SMILES for 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2csc(Nc3ccc(F)cc3F)n2)c(C#N)c1-c1ccc(OCCO)cc1.

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

The InChIKey is FTJKNOAKEGXJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O2S2/c26-15-3-6-21(20(27)9-15)32-25-31-16(13-37-25)12-36-24-19(11-29)22(18(10-28)23(30)33-24)14-1-4-17(5-2-14)35-8-7-34/h1-6,9,13,34H,7-8,12H2,(H2,30,33)(H,31,32).

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

2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 536.59 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 11699455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).