but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole

C23H23F2N3O4 — CID 70358269

IUPACbut-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole
SMILESCN1CCC(c2nn(-c3ccccc3F)c3cc(F)ccc23)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19F2N3.C4H4O4/c1-23-10-8-13(9-11-23)19-15-7-6-14(20)12-18(15)24(22-19)17-5-3-2-4-16(17)21;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeySKIGBHMAKNGDAP-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.82
Rot. Bonds4

About but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole

but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole (PubChem CID 70358269) has the molecular formula C23H23F2N3O4 and a molecular weight of 443.45 g/mol. Its IUPAC name is but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole.

Molecular Properties

Compound Namebut-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole
PubChem CID70358269
Molecular FormulaC23H23F2N3O4
Molecular Weight443.45 g/mol
Exact Mass443.17
IUPAC Namebut-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole
SMILESCN1CCC(c2nn(-c3ccccc3F)c3cc(F)ccc23)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H19F2N3.C4H4O4/c1-23-10-8-13(9-11-23)19-15-7-6-14(20)12-18(15)24(22-19)17-5-3-2-4-16(17)21;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeySKIGBHMAKNGDAP-UHFFFAOYSA-N
XLogP3.82
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole?
The IUPAC name of but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole (CID 70358269) is but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole.
What is the SMILES notation for but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole?
The canonical SMILES for but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole is CN1CCC(c2nn(-c3ccccc3F)c3cc(F)ccc23)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole?
The InChIKey is SKIGBHMAKNGDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3.C4H4O4/c1-23-10-8-13(9-11-23)19-15-7-6-14(20)12-18(15)24(22-19)17-5-3-2-4-16(17)21;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole?
but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole has a molecular weight of 443.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;6-fluoro-1-(2-fluorophenyl)-3-(1-methylpiperidin-4-yl)indazole is sourced from PubChem (CID 70358269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).