5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid

C26H30F3N5O6S — CID 167591673

About 5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid

5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 167591673) has the molecular formula C26H30F3N5O6S and a molecular weight of 597.62 g/mol. Its IUPAC name is 5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 167591673
• Molecular Formula: C26H30F3N5O6S
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.19
• IUPAC Name: 5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Nc1c(-c2ccnc(OCCCOCc3cc(S(N)(=O)=O)nn3C3CC3)c2)ccc2c1CCC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H29N5O4S.C2HF3O2/c25-24-20-4-1-3-16(20)5-8-21(24)17-9-10-27-22(13-17)33-12-2-11-32-15-19-14-23(34(26,30)31)28-29(19)18-6-7-18;3-2(4,5)1(6)7/h5,8-10,13-14,18H,1-4,6-7,11-12,15,25H2,(H2,26,30,31);(H,6,7)
• InChIKey: RYUZERYJFPXOMK-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 172.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid (CID 167591673) is 5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid is Nc1c(-c2ccnc(OCCCOCc3cc(S(N)(=O)=O)nn3C3CC3)c2)ccc2c1CCC2.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is RYUZERYJFPXOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S.C2HF3O2/c25-24-20-4-1-3-16(20)5-8-21(24)17-9-10-27-22(13-17)33-12-2-11-32-15-19-14-23(34(26,30)31)28-29(19)18-6-7-18;3-2(4,5)1(6)7/h5,8-10,13-14,18H,1-4,6-7,11-12,15,25H2,(H2,26,30,31);(H,6,7).

What are the key properties of 5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid?

5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 597.62 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]propoxymethyl]-1-cyclopropylpyrazole-3-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167591673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).