6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile

C29H24F2N6O3S2 — CID 59201925

About 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile

6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 59201925) has the molecular formula C29H24F2N6O3S2 and a molecular weight of 606.68 g/mol. Its IUPAC name is 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 59201925
• Molecular Formula: C29H24F2N6O3S2
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.13
• IUPAC Name: 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2csc(Nc3cccc(F)c3F)n2)c(C#N)c1-c1ccc(OC[C@@H]2COC(C)(C)O2)cc1
• InChI: InChI=1S/C29H24F2N6O3S2/c1-29(2)39-13-19(40-29)12-38-18-9-7-16(8-10-18)23-20(11-32)27(37-26(33)25(23)34-3)41-14-17-15-42-28(35-17)36-22-6-4-5-21(30)24(22)31/h4-10,15,19H,12-14H2,1-2H3,(H2,33,37)(H,35,36)/t19-/m1/s1
• InChIKey: NYMPJOLWCQUYQV-LJQANCHMSA-N
• XLogP: 7.05
• TPSA: 119.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile (CID 59201925) is 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The canonical SMILES for 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2csc(Nc3cccc(F)c3F)n2)c(C#N)c1-c1ccc(OC[C@@H]2COC(C)(C)O2)cc1.

What is the InChIKey of 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The InChIKey is NYMPJOLWCQUYQV-LJQANCHMSA-N. The full InChI is InChI=1S/C29H24F2N6O3S2/c1-29(2)39-13-19(40-29)12-38-18-9-7-16(8-10-18)23-20(11-32)27(37-26(33)25(23)34-3)41-14-17-15-42-28(35-17)36-22-6-4-5-21(30)24(22)31/h4-10,15,19H,12-14H2,1-2H3,(H2,33,37)(H,35,36)/t19-/m1/s1.

What are the key properties of 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 606.68 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 59201925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).