1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea

C25H26FN5O4S — CID 166511662

About 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea

1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea (PubChem CID 166511662) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea.

Molecular Properties

• Compound Name: 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
• PubChem CID: 166511662
• Molecular Formula: C25H26FN5O4S
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.17
• IUPAC Name: 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
• SMILES: [H]N=S(=O)(NC(=O)Nc1c(CC2CCC2)cc(F)cc1-c1ccnc([N+]#[C-])c1)c1cc(C(C)(C)O)co1
• InChI: InChI=1S/C25H26FN5O4S/c1-25(2,33)18-12-22(35-14-18)36(27,34)31-24(32)30-23-17(9-15-5-4-6-15)10-19(26)13-20(23)16-7-8-29-21(11-16)28-3/h7-8,10-15,33H,4-6,9H2,1-2H3,(H3,27,30,31,32,34)
• InChIKey: JAESCIZZLWSRAZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 132.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?

The IUPAC name of 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea (CID 166511662) is 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea.

What is the SMILES notation for 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?

The canonical SMILES for 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c(CC2CCC2)cc(F)cc1-c1ccnc([N+]#[C-])c1)c1cc(C(C)(C)O)co1.

What is the InChIKey of 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?

The InChIKey is JAESCIZZLWSRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-25(2,33)18-12-22(35-14-18)36(27,34)31-24(32)30-23-17(9-15-5-4-6-15)10-19(26)13-20(23)16-7-8-29-21(11-16)28-3/h7-8,10-15,33H,4-6,9H2,1-2H3,(H3,27,30,31,32,34).

What are the key properties of 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?

1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea has a molecular weight of 511.58 g/mol, XLogP of 5.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea is sourced from PubChem (CID 166511662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).