N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C23H25FN6O4S — CID 155157716

About N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 155157716) has the molecular formula C23H25FN6O4S and a molecular weight of 500.56 g/mol. Its IUPAC name is N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 155157716
• Molecular Formula: C23H25FN6O4S
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: COCCS(=O)(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4CCC5)n3)cc2C1
• InChI: InChI=1S/C23H25FN6O4S/c1-34-10-11-35(32,33)29-9-7-15-13-18(24)17(12-16(15)14-29)23(31)26-20-5-2-4-19(25-20)22-28-27-21-6-3-8-30(21)22/h2,4-5,12-13H,3,6-11,14H2,1H3,(H,25,26,31)
• InChIKey: RIJMSPCDTMUJRC-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 155157716) is N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is COCCS(=O)(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nnc5n4CCC5)n3)cc2C1.

What is the InChIKey of N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is RIJMSPCDTMUJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O4S/c1-34-10-11-35(32,33)29-9-7-15-13-18(24)17(12-16(15)14-29)23(31)26-20-5-2-4-19(25-20)22-28-27-21-6-3-8-30(21)22/h2,4-5,12-13H,3,6-11,14H2,1H3,(H,25,26,31).

What are the key properties of N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?

N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-2-pyridinyl]-6-fluoro-2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 155157716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).