bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone

C35H32F2N8O — CID 69421668

IUPACbis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(N1CCNC(c2ccc(F)cc2)C1c1ccc2[nH]ncc2c1)N1CCNC(c2ccc(F)cc2)C1c1ccc2[nH]ncc2c1
InChIInChI=1S/C35H32F2N8O/c36-27-7-1-21(2-8-27)31-33(23-5-11-29-25(17-23)19-40-42-29)44(15-13-38-31)35(46)45-16-14-39-32(22-3-9-28(37)10-4-22)34(45)24-6-12-30-26(18-24)20-41-43-30/h1-12,17-20,31-34,38-39H,13-16H2,(H,40,42)(H,41,43)
InChIKeyOBASPVIMQYTKOI-UHFFFAOYSA-N
MW618.69 g/mol
LogP5.91
Rot. Bonds4

About bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone

bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone (PubChem CID 69421668) has the molecular formula C35H32F2N8O and a molecular weight of 618.69 g/mol. Its IUPAC name is bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namebis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone
PubChem CID69421668
Molecular FormulaC35H32F2N8O
Molecular Weight618.69 g/mol
Exact Mass618.27
IUPAC Namebis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(N1CCNC(c2ccc(F)cc2)C1c1ccc2[nH]ncc2c1)N1CCNC(c2ccc(F)cc2)C1c1ccc2[nH]ncc2c1
InChIInChI=1S/C35H32F2N8O/c36-27-7-1-21(2-8-27)31-33(23-5-11-29-25(17-23)19-40-42-29)44(15-13-38-31)35(46)45-16-14-39-32(22-3-9-28(37)10-4-22)34(45)24-6-12-30-26(18-24)20-41-43-30/h1-12,17-20,31-34,38-39H,13-16H2,(H,40,42)(H,41,43)
InChIKeyOBASPVIMQYTKOI-UHFFFAOYSA-N
XLogP5.91
TPSA104.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone (CID 69421668) is bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone is O=C(N1CCNC(c2ccc(F)cc2)C1c1ccc2[nH]ncc2c1)N1CCNC(c2ccc(F)cc2)C1c1ccc2[nH]ncc2c1.
What is the InChIKey of bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is OBASPVIMQYTKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N8O/c36-27-7-1-21(2-8-27)31-33(23-5-11-29-25(17-23)19-40-42-29)44(15-13-38-31)35(46)45-16-14-39-32(22-3-9-28(37)10-4-22)34(45)24-6-12-30-26(18-24)20-41-43-30/h1-12,17-20,31-34,38-39H,13-16H2,(H,40,42)(H,41,43).
What are the key properties of bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone?
bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 618.69 g/mol, XLogP of 5.91, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-fluorophenyl)-2-(1H-indazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 69421668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).