5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid

C22H23FN4O5S2 — CID 58398526

About 5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid

5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid (PubChem CID 58398526) has the molecular formula C22H23FN4O5S2 and a molecular weight of 506.58 g/mol. Its IUPAC name is 5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid
• PubChem CID: 58398526
• Molecular Formula: C22H23FN4O5S2
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.11
• IUPAC Name: 5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid
• SMILES: Cc1csc(S(=O)(=O)N(CC(C)F)c2cc3c(cc2OCc2cnc(C(=O)O)cn2)CCC3)n1
• InChI: InChI=1S/C22H23FN4O5S2/c1-13(23)10-27(34(30,31)22-26-14(2)12-33-22)19-6-15-4-3-5-16(15)7-20(19)32-11-17-8-25-18(9-24-17)21(28)29/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,28,29)
• InChIKey: UMPPIMFAPYZBRK-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 122.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid (CID 58398526) is 5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid is Cc1csc(S(=O)(=O)N(CC(C)F)c2cc3c(cc2OCc2cnc(C(=O)O)cn2)CCC3)n1.

What is the InChIKey of 5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid?

The InChIKey is UMPPIMFAPYZBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5S2/c1-13(23)10-27(34(30,31)22-26-14(2)12-33-22)19-6-15-4-3-5-16(15)7-20(19)32-11-17-8-25-18(9-24-17)21(28)29/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,28,29).

What are the key properties of 5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid?

5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid has a molecular weight of 506.58 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[2-fluoropropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 58398526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).