tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate

C29H29F5N4O6S — CID 171072052

About tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 171072052) has the molecular formula C29H29F5N4O6S and a molecular weight of 656.63 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 171072052
• Molecular Formula: C29H29F5N4O6S
• Molecular Weight: 656.63 g/mol
• Exact Mass: 656.17
• IUPAC Name: tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1nc(F)ccc1Oc1ccc(C(F)(F)F)c(F)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C29H29F5N4O6S/c1-15-20(12-13-22(30)35-15)43-21-11-10-19(29(32,33)34)24(31)23(21)26(40)37-17-8-7-9-18(14-17)45(6,42)38-25(39)16(2)36-27(41)44-28(3,4)5/h7-14,16H,1-6H3,(H,36,41)(H,37,40)/t16-,45-/m1/s1
• InChIKey: FVOIRNQYBWWNFJ-VSRUBXETSA-N
• XLogP: 6.63
• TPSA: 136.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.63
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
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-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate (CID 171072052) is tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate is Cc1nc(F)ccc1Oc1ccc(C(F)(F)F)c(F)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is FVOIRNQYBWWNFJ-VSRUBXETSA-N. The full InChI is InChI=1S/C29H29F5N4O6S/c1-15-20(12-13-22(30)35-15)43-21-11-10-19(29(32,33)34)24(31)23(21)26(40)37-17-8-7-9-18(14-17)45(6,42)38-25(39)16(2)36-27(41)44-28(3,4)5/h7-14,16H,1-6H3,(H,36,41)(H,37,40)/t16-,45-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 656.63 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[[[3-[[2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzoyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 171072052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).