N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide

C27H36FN5O4S — CID 146983900

About N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide

N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide (PubChem CID 146983900) has the molecular formula C27H36FN5O4S and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
• PubChem CID: 146983900
• Molecular Formula: C27H36FN5O4S
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.25
• IUPAC Name: N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
• SMILES: COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2cc(C(C)N(C)C)n(C(C)C)n2)ccn1
• InChI: InChI=1S/C27H36FN5O4S/c1-16(2)21-12-20(28)13-22(19-9-10-29-26(11-19)37-8)23(21)14-25(34)31-38(35,36)27-15-24(18(5)32(6)7)33(30-27)17(3)4/h9-13,15-18H,14H2,1-8H3,(H,31,34)
• InChIKey: AOVZWGSBDBTLPZ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?

The IUPAC name of N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide (CID 146983900) is N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide.

What is the SMILES notation for N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?

The canonical SMILES for N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide is COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)c2cc(C(C)N(C)C)n(C(C)C)n2)ccn1.

What is the InChIKey of N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?

The InChIKey is AOVZWGSBDBTLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O4S/c1-16(2)21-12-20(28)13-22(19-9-10-29-26(11-19)37-8)23(21)14-25(34)31-38(35,36)27-15-24(18(5)32(6)7)33(30-27)17(3)4/h9-13,15-18H,14H2,1-8H3,(H,31,34).

What are the key properties of N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?

N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide has a molecular weight of 545.68 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonyl-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 146983900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).