1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea

C44H45Cl2F2N13O4S2 — CID 159723764

About 1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea

1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea (PubChem CID 159723764) has the molecular formula C44H45Cl2F2N13O4S2 and a molecular weight of 992.97 g/mol. Its IUPAC name is 1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea
• PubChem CID: 159723764
• Molecular Formula: C44H45Cl2F2N13O4S2
• Molecular Weight: 992.97 g/mol
• Exact Mass: 991.25
• IUPAC Name: 1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea
• SMILES: CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)c1nn(C(C)C)cc1Cl.[H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(C#N)c2)cc(F)cc1C(C)C)c1nn(C(C)C)cc1Cl
• InChI: InChI=1S/C22H23ClFN7O2S.C22H22ClFN6O2S/c1-12(2)17-8-15(24)9-18(14-5-6-27-16(7-14)10-25)20(17)28-22(32)30-34(26,33)21-19(23)11-31(29-21)13(3)4;1-12(2)17-8-15(24)9-18(14-5-6-26-16(7-14)10-25)20(17)27-22(31)29-33(32)21-19(23)11-30(28-21)13(3)4/h5-9,11-13H,1-4H3,(H3,26,28,30,32,33);5-9,11-13H,1-4H3,(H2,27,29,31)
• InChIKey: NAJHTYLQHZQTEG-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 249.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.97
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea?

The IUPAC name of 1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea (CID 159723764) is 1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea.

What is the SMILES notation for 1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea?

The canonical SMILES for 1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea is CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1NC(=O)NS(=O)c1nn(C(C)C)cc1Cl.[H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(C#N)c2)cc(F)cc1C(C)C)c1nn(C(C)C)cc1Cl.

What is the InChIKey of 1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea?

The InChIKey is NAJHTYLQHZQTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN7O2S.C22H22ClFN6O2S/c1-12(2)17-8-15(24)9-18(14-5-6-27-16(7-14)10-25)20(17)28-22(32)30-34(26,33)21-19(23)11-31(29-21)13(3)4;1-12(2)17-8-15(24)9-18(14-5-6-26-16(7-14)10-25)20(17)27-22(31)29-33(32)21-19(23)11-30(28-21)13(3)4/h5-9,11-13H,1-4H3,(H3,26,28,30,32,33);5-9,11-13H,1-4H3,(H2,27,29,31).

What are the key properties of 1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea?

1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea has a molecular weight of 992.97 g/mol, XLogP of 10.61, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfinyl-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea;1-[(4-chloro-1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]-3-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]urea is sourced from PubChem (CID 159723764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).