2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide

C27H31FN4O6S — CID 147053616

About 2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide

2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide (PubChem CID 147053616) has the molecular formula C27H31FN4O6S and a molecular weight of 558.63 g/mol. Its IUPAC name is 2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
• PubChem CID: 147053616
• Molecular Formula: C27H31FN4O6S
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.19
• IUPAC Name: 2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
• SMILES: COc1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)c2cc(C4(OC)COC4)n(C(C)C)n2)CCC3)ccn1
• InChI: InChI=1S/C27H31FN4O6S/c1-16(2)32-23(27(37-4)14-38-15-27)13-26(30-32)39(34,35)31-24(33)12-21-18-6-5-7-19(18)22(28)11-20(21)17-8-9-29-25(10-17)36-3/h8-11,13,16H,5-7,12,14-15H2,1-4H3,(H,31,33)
• InChIKey: BBUPNXCVLSHCGW-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 121.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?

The IUPAC name of 2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide (CID 147053616) is 2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide.

What is the SMILES notation for 2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?

The canonical SMILES for 2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide is COc1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)c2cc(C4(OC)COC4)n(C(C)C)n2)CCC3)ccn1.

What is the InChIKey of 2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?

The InChIKey is BBUPNXCVLSHCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O6S/c1-16(2)32-23(27(37-4)14-38-15-27)13-26(30-32)39(34,35)31-24(33)12-21-18-6-5-7-19(18)22(28)11-20(21)17-8-9-29-25(10-17)36-3/h8-11,13,16H,5-7,12,14-15H2,1-4H3,(H,31,33).

What are the key properties of 2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?

2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide has a molecular weight of 558.63 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide is sourced from PubChem (CID 147053616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).