1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide

C21H17F2N5O2S — CID 74221455

IUPAC1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc2cnn(Cc3cccc4c3CNC4)c2cc1F
InChIInChI=1S/C21H17F2N5O2S/c22-17-8-18-15(7-19(17)31(29,30)27-21-6-2-5-20(23)26-21)10-25-28(18)12-14-4-1-3-13-9-24-11-16(13)14/h1-8,10,24H,9,11-12H2,(H,26,27)
InChIKeyBJAWBFPYZRHYLC-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.16
Rot. Bonds5

About 1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide

1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide (PubChem CID 74221455) has the molecular formula C21H17F2N5O2S and a molecular weight of 441.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide
PubChem CID74221455
Molecular FormulaC21H17F2N5O2S
Molecular Weight441.46 g/mol
Exact Mass441.11
IUPAC Name1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc2cnn(Cc3cccc4c3CNC4)c2cc1F
InChIInChI=1S/C21H17F2N5O2S/c22-17-8-18-15(7-19(17)31(29,30)27-21-6-2-5-20(23)26-21)10-25-28(18)12-14-4-1-3-13-9-24-11-16(13)14/h1-8,10,24H,9,11-12H2,(H,26,27)
InChIKeyBJAWBFPYZRHYLC-UHFFFAOYSA-N
XLogP3.16
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide?
The IUPAC name of 1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide (CID 74221455) is 1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide.
What is the SMILES notation for 1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide?
The canonical SMILES for 1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc2cnn(Cc3cccc4c3CNC4)c2cc1F.
What is the InChIKey of 1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide?
The InChIKey is BJAWBFPYZRHYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2S/c22-17-8-18-15(7-19(17)31(29,30)27-21-6-2-5-20(23)26-21)10-25-28(18)12-14-4-1-3-13-9-24-11-16(13)14/h1-8,10,24H,9,11-12H2,(H,26,27).
What are the key properties of 1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide?
1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide has a molecular weight of 441.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-isoindol-4-ylmethyl)-6-fluoro-N-(6-fluoro-2-pyridinyl)indazole-5-sulfonamide is sourced from PubChem (CID 74221455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).