5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione

C19H19ClF3N3OS — CID 88898095

About 5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione

5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione (PubChem CID 88898095) has the molecular formula C19H19ClF3N3OS and a molecular weight of 429.90 g/mol. Its IUPAC name is 5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione.

Molecular Properties

• Compound Name: 5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione
• PubChem CID: 88898095
• Molecular Formula: C19H19ClF3N3OS
• Molecular Weight: 429.90 g/mol
• Exact Mass: 429.09
• IUPAC Name: 5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione
• SMILES: CC1(C)OCC(=S)NC(C)(c2cc(Nc3ccc(Cl)nc3)ccc2F)C1(F)F
• InChI: InChI=1S/C19H19ClF3N3OS/c1-17(2)19(22,23)18(3,26-16(28)10-27-17)13-8-11(4-6-14(13)21)25-12-5-7-15(20)24-9-12/h4-9,25H,10H2,1-3H3,(H,26,28)
• InChIKey: GTRZUAUZURWBJC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 46.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.90
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione?

The IUPAC name of 5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione (CID 88898095) is 5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione.

What is the SMILES notation for 5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione?

The canonical SMILES for 5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione is CC1(C)OCC(=S)NC(C)(c2cc(Nc3ccc(Cl)nc3)ccc2F)C1(F)F.

What is the InChIKey of 5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione?

The InChIKey is GTRZUAUZURWBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3OS/c1-17(2)19(22,23)18(3,26-16(28)10-27-17)13-8-11(4-6-14(13)21)25-12-5-7-15(20)24-9-12/h4-9,25H,10H2,1-3H3,(H,26,28).

What are the key properties of 5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione?

5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione has a molecular weight of 429.90 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(6-chloro-3-pyridinyl)amino]-2-fluorophenyl]-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepane-3-thione is sourced from PubChem (CID 88898095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).