tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

C26H25ClF4N4O5S — CID 171072227

About tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 171072227) has the molecular formula C26H25ClF4N4O5S and a molecular weight of 617.02 g/mol. Its IUPAC name is tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• PubChem CID: 171072227
• Molecular Formula: C26H25ClF4N4O5S
• Molecular Weight: 617.02 g/mol
• Exact Mass: 616.12
• IUPAC Name: tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
• SMILES: Cc1nc(F)ccc1Oc1nc(C(F)(F)F)c(Cl)c(C)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C26H25ClF4N4O5S/c1-13-19(23(34-21(20(13)27)26(29,30)31)39-17-10-11-18(28)32-14(17)2)22(36)33-15-8-7-9-16(12-15)41(6,38)35-24(37)40-25(3,4)5/h7-12H,1-6H3,(H,33,36)/t41-/m1/s1
• InChIKey: WKXOMTSEDREWDG-VQJSHJPSSA-N
• XLogP: 7.34
• TPSA: 119.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.02
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The IUPAC name of tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 171072227) is tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The canonical SMILES for tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is Cc1nc(F)ccc1Oc1nc(C(F)(F)F)c(Cl)c(C)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

The InChIKey is WKXOMTSEDREWDG-VQJSHJPSSA-N. The full InChI is InChI=1S/C26H25ClF4N4O5S/c1-13-19(23(34-21(20(13)27)26(29,30)31)39-17-10-11-18(28)32-14(17)2)22(36)33-15-8-7-9-16(12-15)41(6,38)35-24(37)40-25(3,4)5/h7-12H,1-6H3,(H,33,36)/t41-/m1/s1.

What are the key properties of tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?

tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 617.02 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[[5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 171072227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).