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

C24H32FN7O3S — CID 150762948

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

5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 150762948) has the molecular formula C24H32FN7O3S and a molecular weight of 517.63 g/mol. Its IUPAC name is 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-1H-1,2,4-triazol-3-amine
• PubChem CID: 150762948
• Molecular Formula: C24H32FN7O3S
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.23
• IUPAC Name: 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-1H-1,2,4-triazol-3-amine
• SMILES: COc1cc(-c2cc(F)cc(C(C)C)c2Nc2n[nH]c(S(=O)(=O)N3CCC(CN(C)C)C3)n2)ccn1
• InChI: InChI=1S/C24H32FN7O3S/c1-15(2)19-11-18(25)12-20(17-6-8-26-21(10-17)35-5)22(19)27-23-28-24(30-29-23)36(33,34)32-9-7-16(14-32)13-31(3)4/h6,8,10-12,15-16H,7,9,13-14H2,1-5H3,(H2,27,28,29,30)
• InChIKey: JYFJWWGBLWXHCJ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-1H-1,2,4-triazol-3-amine (CID 150762948) is 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-1H-1,2,4-triazol-3-amine.

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

The canonical SMILES for 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-1H-1,2,4-triazol-3-amine is COc1cc(-c2cc(F)cc(C(C)C)c2Nc2n[nH]c(S(=O)(=O)N3CCC(CN(C)C)C3)n2)ccn1.

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

The InChIKey is JYFJWWGBLWXHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O3S/c1-15(2)19-11-18(25)12-20(17-6-8-26-21(10-17)35-5)22(19)27-23-28-24(30-29-23)36(33,34)32-9-7-16(14-32)13-31(3)4/h6,8,10-12,15-16H,7,9,13-14H2,1-5H3,(H2,27,28,29,30).

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

5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 517.63 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 150762948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).