1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine

C25H33FN6O3S — CID 150166829

About 1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine

1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine (PubChem CID 150166829) has the molecular formula C25H33FN6O3S and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine
• PubChem CID: 150166829
• Molecular Formula: C25H33FN6O3S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.23
• IUPAC Name: 1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine
• SMILES: COc1cc(-c2cc(F)cc(C(C)C)c2Cc2nc(S(=O)(=O)N3CCC(CN(C)C)C3)n[nH]2)ccn1
• InChI: InChI=1S/C25H33FN6O3S/c1-16(2)20-11-19(26)12-21(18-6-8-27-24(10-18)35-5)22(20)13-23-28-25(30-29-23)36(33,34)32-9-7-17(15-32)14-31(3)4/h6,8,10-12,16-17H,7,9,13-15H2,1-5H3,(H,28,29,30)
• InChIKey: FIOQIKCIKHWKGH-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine (CID 150166829) is 1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine is COc1cc(-c2cc(F)cc(C(C)C)c2Cc2nc(S(=O)(=O)N3CCC(CN(C)C)C3)n[nH]2)ccn1.

What is the InChIKey of 1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine?

The InChIKey is FIOQIKCIKHWKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O3S/c1-16(2)20-11-19(26)12-21(18-6-8-27-24(10-18)35-5)22(20)13-23-28-25(30-29-23)36(33,34)32-9-7-17(15-32)14-31(3)4/h6,8,10-12,16-17H,7,9,13-15H2,1-5H3,(H,28,29,30).

What are the key properties of 1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine?

1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine has a molecular weight of 516.64 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[5-[[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]methyl]-1H-1,2,4-triazol-3-yl]sulfonyl]pyrrolidin-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 150166829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).