4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate

C22H20FN6O3S- — CID 90400975

IUPAC4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate
SMILESCOc1ccnc(F)c1-c1ccc2[nH]nc(-c3ccnc(N4CCN(S(=O)[O-])CC4)c3)c2c1
InChIInChI=1S/C22H21FN6O3S/c1-32-18-5-7-25-22(23)20(18)14-2-3-17-16(12-14)21(27-26-17)15-4-6-24-19(13-15)28-8-10-29(11-9-28)33(30)31/h2-7,12-13H,8-11H2,1H3,(H,26,27)(H,30,31)/p-1
InChIKeyGDHWLGVTDHBKMO-UHFFFAOYSA-M
MW467.51 g/mol
LogP2.75
Rot. Bonds5

About 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate

4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate (PubChem CID 90400975) has the molecular formula C22H20FN6O3S- and a molecular weight of 467.51 g/mol. Its IUPAC name is 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate.

Molecular Properties

Compound Name4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate
PubChem CID90400975
Molecular FormulaC22H20FN6O3S-
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Name4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate
SMILESCOc1ccnc(F)c1-c1ccc2[nH]nc(-c3ccnc(N4CCN(S(=O)[O-])CC4)c3)c2c1
InChIInChI=1S/C22H21FN6O3S/c1-32-18-5-7-25-22(23)20(18)14-2-3-17-16(12-14)21(27-26-17)15-4-6-24-19(13-15)28-8-10-29(11-9-28)33(30)31/h2-7,12-13H,8-11H2,1H3,(H,26,27)(H,30,31)/p-1
InChIKeyGDHWLGVTDHBKMO-UHFFFAOYSA-M
XLogP2.75
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate?
The IUPAC name of 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate (CID 90400975) is 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate.
What is the SMILES notation for 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate?
The canonical SMILES for 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate is COc1ccnc(F)c1-c1ccc2[nH]nc(-c3ccnc(N4CCN(S(=O)[O-])CC4)c3)c2c1.
What is the InChIKey of 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate?
The InChIKey is GDHWLGVTDHBKMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21FN6O3S/c1-32-18-5-7-25-22(23)20(18)14-2-3-17-16(12-14)21(27-26-17)15-4-6-24-19(13-15)28-8-10-29(11-9-28)33(30)31/h2-7,12-13H,8-11H2,1H3,(H,26,27)(H,30,31)/p-1.
What are the key properties of 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate?
4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate has a molecular weight of 467.51 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2-fluoro-4-methoxy-3-pyridinyl)-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-sulfinate is sourced from PubChem (CID 90400975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).