1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea

C23H29ClFN7O2S — CID 159603152

About 1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea

1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea (PubChem CID 159603152) has the molecular formula C23H29ClFN7O2S and a molecular weight of 522.05 g/mol. Its IUPAC name is 1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea.

Molecular Properties

• Compound Name: 1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea
• PubChem CID: 159603152
• Molecular Formula: C23H29ClFN7O2S
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea
• SMILES: [H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(C)c2)cc(F)cc1C(C)C)c1nn(CCN(C)C)cc1Cl
• InChI: InChI=1S/C23H29ClFN7O2S/c1-14(2)18-11-17(25)12-19(16-6-7-27-15(3)10-16)21(18)28-23(33)30-35(26,34)22-20(24)13-32(29-22)9-8-31(4)5/h6-7,10-14H,8-9H2,1-5H3,(H3,26,28,30,33,34)
• InChIKey: LSPRTQYCMLMGIT-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 116.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea?

The IUPAC name of 1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea (CID 159603152) is 1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea.

What is the SMILES notation for 1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea?

The canonical SMILES for 1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea is [H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(C)c2)cc(F)cc1C(C)C)c1nn(CCN(C)C)cc1Cl.

What is the InChIKey of 1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea?

The InChIKey is LSPRTQYCMLMGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN7O2S/c1-14(2)18-11-17(25)12-19(16-6-7-27-15(3)10-16)21(18)28-23(33)30-35(26,34)22-20(24)13-32(29-22)9-8-31(4)5/h6-7,10-14H,8-9H2,1-5H3,(H3,26,28,30,33,34).

What are the key properties of 1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea?

1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea has a molecular weight of 522.05 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonimidoyl]-3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]urea is sourced from PubChem (CID 159603152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).