6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C24H27F3N6O4S — CID 142483729

About 6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 142483729) has the molecular formula C24H27F3N6O4S and a molecular weight of 552.58 g/mol. Its IUPAC name is 6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 142483729
• Molecular Formula: C24H27F3N6O4S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.18
• IUPAC Name: 6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: COc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3C(C)C)n1)CN(S(=O)(=O)CCC(F)(F)F)CC2
• InChI: InChI=1S/C24H27F3N6O4S/c1-15(2)33-14-28-31-22(33)19-5-4-6-21(29-19)30-23(34)18-11-17-13-32(9-7-16(17)12-20(18)37-3)38(35,36)10-8-24(25,26)27/h4-6,11-12,14-15H,7-10,13H2,1-3H3,(H,29,30,34)
• InChIKey: UNPDIMAMOQOYSD-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of 6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 142483729) is 6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for 6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for 6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is COc1cc2c(cc1C(=O)Nc1cccc(-c3nncn3C(C)C)n1)CN(S(=O)(=O)CCC(F)(F)F)CC2.

What is the InChIKey of 6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is UNPDIMAMOQOYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O4S/c1-15(2)33-14-28-31-22(33)19-5-4-6-21(29-19)30-23(34)18-11-17-13-32(9-7-16(17)12-20(18)37-3)38(35,36)10-8-24(25,26)27/h4-6,11-12,14-15H,7-10,13H2,1-3H3,(H,29,30,34).

What are the key properties of 6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 142483729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).