1-[[3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylanilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine

C24H32FN7O2S — CID 148704714

About 1-[[3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylanilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine

1-[[3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylanilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 148704714) has the molecular formula C24H32FN7O2S and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[[3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylanilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

• Compound Name: 1-[[3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylanilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine
• PubChem CID: 148704714
• Molecular Formula: C24H32FN7O2S
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.23
• IUPAC Name: 1-[[3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylanilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine
• SMILES: Cc1cc(-c2cc(F)cc(C(C)C)c2Nc2n[nH]c(S(=O)(=O)N3CCC(N(C)C)CC3)n2)ccn1
• InChI: InChI=1S/C24H32FN7O2S/c1-15(2)20-13-18(25)14-21(17-6-9-26-16(3)12-17)22(20)27-23-28-24(30-29-23)35(33,34)32-10-7-19(8-11-32)31(4)5/h6,9,12-15,19H,7-8,10-11H2,1-5H3,(H2,27,28,29,30)
• InChIKey: NWAVKEWTLUWVGK-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylanilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine (CID 148704714) is 1-[[3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylanilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine.

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

The canonical SMILES for 1-[[3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylanilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine is Cc1cc(-c2cc(F)cc(C(C)C)c2Nc2n[nH]c(S(=O)(=O)N3CCC(N(C)C)CC3)n2)ccn1.

What is the InChIKey of 1-[[3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylanilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine?

The InChIKey is NWAVKEWTLUWVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O2S/c1-15(2)20-13-18(25)14-21(17-6-9-26-16(3)12-17)22(20)27-23-28-24(30-29-23)35(33,34)32-10-7-19(8-11-32)31(4)5/h6,9,12-15,19H,7-8,10-11H2,1-5H3,(H2,27,28,29,30).

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

1-[[3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylanilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 501.63 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylanilino]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 148704714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).