tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate

C25H26F3IN6O5S — CID 177168334

About tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate

tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate (PubChem CID 177168334) has the molecular formula C25H26F3IN6O5S and a molecular weight of 706.48 g/mol. Its IUPAC name is tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate
• PubChem CID: 177168334
• Molecular Formula: C25H26F3IN6O5S
• Molecular Weight: 706.48 g/mol
• Exact Mass: 706.07
• IUPAC Name: tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate
• SMILES: CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NNC(=O)OC(C)(C)C)c(Nc3ccc(I)cc3F)cc2F)c1F
• InChI: InChI=1S/C25H26F3IN6O5S/c1-25(2,3)40-24(37)34-33-23(36)16-10-14(9-13-7-8-31-22(21(13)28)35-41(38,39)30-4)17(26)12-20(16)32-19-6-5-15(29)11-18(19)27/h5-8,10-12,30,32H,9H2,1-4H3,(H,31,35)(H,33,36)(H,34,37)
• InChIKey: XINKCDLJHJZLAG-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 150.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.48
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate (CID 177168334) is tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate is CNS(=O)(=O)Nc1nccc(Cc2cc(C(=O)NNC(=O)OC(C)(C)C)c(Nc3ccc(I)cc3F)cc2F)c1F.

What is the InChIKey of tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate?

The InChIKey is XINKCDLJHJZLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3IN6O5S/c1-25(2,3)40-24(37)34-33-23(36)16-10-14(9-13-7-8-31-22(21(13)28)35-41(38,39)30-4)17(26)12-20(16)32-19-6-5-15(29)11-18(19)27/h5-8,10-12,30,32H,9H2,1-4H3,(H,31,35)(H,33,36)(H,34,37).

What are the key properties of tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate?

tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate has a molecular weight of 706.48 g/mol, XLogP of 4.48, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-fluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]amino]carbamate is sourced from PubChem (CID 177168334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).