N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine

C29H28F2N6O3S — CID 89012507

About N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine

N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine (PubChem CID 89012507) has the molecular formula C29H28F2N6O3S and a molecular weight of 578.65 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine
• PubChem CID: 89012507
• Molecular Formula: C29H28F2N6O3S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.19
• IUPAC Name: N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine
• SMILES: COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NSc1ccc(F)cc1F
• InChI: InChI=1S/C29H28F2N6O3S/c1-16-13-37(14-17(2)39-16)15-21-11-33-28(40-21)22-6-18(7-25-23(22)12-34-35-25)19-8-26(29(38-3)32-10-19)36-41-27-5-4-20(30)9-24(27)31/h4-12,16-17,36H,13-15H2,1-3H3,(H,34,35)/t16-,17+
• InChIKey: CRVUVILLJZBWQE-CALCHBBNSA-N
• XLogP: 6.30
• TPSA: 101.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine?

The IUPAC name of N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine (CID 89012507) is N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine.

What is the SMILES notation for N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine?

The canonical SMILES for N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine is COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NSc1ccc(F)cc1F.

What is the InChIKey of N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine?

The InChIKey is CRVUVILLJZBWQE-CALCHBBNSA-N. The full InChI is InChI=1S/C29H28F2N6O3S/c1-16-13-37(14-17(2)39-16)15-21-11-33-28(40-21)22-6-18(7-25-23(22)12-34-35-25)19-8-26(29(38-3)32-10-19)36-41-27-5-4-20(30)9-24(27)31/h4-12,16-17,36H,13-15H2,1-3H3,(H,34,35)/t16-,17+.

What are the key properties of N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine?

N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine has a molecular weight of 578.65 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)sulfanyl-5-[4-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxypyridin-3-amine is sourced from PubChem (CID 89012507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).