methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate

C23H23F2N3O3 — CID 126601437

IUPACmethyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1cc2cccc(C(=O)N3CCC(F)(F)CC3)c2n1
InChIInChI=1S/C23H23F2N3O3/c1-31-22(30)19(14-16-6-3-2-4-7-16)28-15-17-8-5-9-18(20(17)26-28)21(29)27-12-10-23(24,25)11-13-27/h2-9,15,19H,10-14H2,1H3
InChIKeyQBKJBLNETQUSRL-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.86
Rot. Bonds5

About methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate

methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate (PubChem CID 126601437) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate
PubChem CID126601437
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Namemethyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)n1cc2cccc(C(=O)N3CCC(F)(F)CC3)c2n1
InChIInChI=1S/C23H23F2N3O3/c1-31-22(30)19(14-16-6-3-2-4-7-16)28-15-17-8-5-9-18(20(17)26-28)21(29)27-12-10-23(24,25)11-13-27/h2-9,15,19H,10-14H2,1H3
InChIKeyQBKJBLNETQUSRL-UHFFFAOYSA-N
XLogP3.86
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate (CID 126601437) is methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)n1cc2cccc(C(=O)N3CCC(F)(F)CC3)c2n1.
What is the InChIKey of methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate?
The InChIKey is QBKJBLNETQUSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-31-22(30)19(14-16-6-3-2-4-7-16)28-15-17-8-5-9-18(20(17)26-28)21(29)27-12-10-23(24,25)11-13-27/h2-9,15,19H,10-14H2,1H3.
What are the key properties of methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate?
methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate has a molecular weight of 427.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(4,4-difluoropiperidine-1-carbonyl)indazol-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 126601437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).