6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane

C24H31FN6O4S — CID 162045894

About 6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane

6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane (PubChem CID 162045894) has the molecular formula C24H31FN6O4S and a molecular weight of 518.62 g/mol. Its IUPAC name is 6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane.

Molecular Properties

• Compound Name: 6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane
• PubChem CID: 162045894
• Molecular Formula: C24H31FN6O4S
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.21
• IUPAC Name: 6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane
• SMILES: C.CCCS(=O)(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nncn4[C@H](C)CO)n3)cc2C1
• InChI: InChI=1S/C23H27FN6O4S.CH4/c1-3-9-35(33,34)29-8-7-16-11-19(24)18(10-17(16)12-29)23(32)27-21-6-4-5-20(26-21)22-28-25-14-30(22)15(2)13-31;/h4-6,10-11,14-15,31H,3,7-9,12-13H2,1-2H3,(H,26,27,32);1H4/t15-;/m1./s1
• InChIKey: YXWNWCOTWZKKMX-XFULWGLBSA-N
• XLogP: 3.02
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane?

The IUPAC name of 6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane (CID 162045894) is 6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane.

What is the SMILES notation for 6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane?

The canonical SMILES for 6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane is C.CCCS(=O)(=O)N1CCc2cc(F)c(C(=O)Nc3cccc(-c4nncn4[C@H](C)CO)n3)cc2C1.

What is the InChIKey of 6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane?

The InChIKey is YXWNWCOTWZKKMX-XFULWGLBSA-N. The full InChI is InChI=1S/C23H27FN6O4S.CH4/c1-3-9-35(33,34)29-8-7-16-11-19(24)18(10-17(16)12-29)23(32)27-21-6-4-5-20(26-21)22-28-25-14-30(22)15(2)13-31;/h4-6,10-11,14-15,31H,3,7-9,12-13H2,1-2H3,(H,26,27,32);1H4/t15-;/m1./s1.

What are the key properties of 6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane?

6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane has a molecular weight of 518.62 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline-7-carboxamide;methane is sourced from PubChem (CID 162045894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).