2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one

C39H38F2N10O5 — CID 150421786

IUPAC2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one
SMILESO=C(C(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCN(c2ccc(F)cc2)CC1)C(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C39H38F2N10O5/c40-29-1-5-31(6-2-29)44-13-17-46(18-14-44)37(25-48-35-11-9-33(50(53)54)21-27(35)23-42-48)39(52)38(26-49-36-12-10-34(51(55)56)22-28(36)24-43-49)47-19-15-45(16-20-47)32-7-3-30(41)4-8-32/h1-12,21-24,37-38H,13-20,25-26H2
InChIKeyHHYCYKZOBHAKQS-UHFFFAOYSA-N
MW764.79 g/mol
LogP5.13
Rot. Bonds12

About 2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one

2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one (PubChem CID 150421786) has the molecular formula C39H38F2N10O5 and a molecular weight of 764.79 g/mol. Its IUPAC name is 2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one
PubChem CID150421786
Molecular FormulaC39H38F2N10O5
Molecular Weight764.79 g/mol
Exact Mass764.30
IUPAC Name2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one
SMILESO=C(C(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCN(c2ccc(F)cc2)CC1)C(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C39H38F2N10O5/c40-29-1-5-31(6-2-29)44-13-17-46(18-14-44)37(25-48-35-11-9-33(50(53)54)21-27(35)23-42-48)39(52)38(26-49-36-12-10-34(51(55)56)22-28(36)24-43-49)47-19-15-45(16-20-47)32-7-3-30(41)4-8-32/h1-12,21-24,37-38H,13-20,25-26H2
InChIKeyHHYCYKZOBHAKQS-UHFFFAOYSA-N
XLogP5.13
TPSA151.95 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.79
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one?
The IUPAC name of 2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one (CID 150421786) is 2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one.
What is the SMILES notation for 2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one?
The canonical SMILES for 2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one is O=C(C(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCN(c2ccc(F)cc2)CC1)C(Cn1ncc2cc([N+](=O)[O-])ccc21)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one?
The InChIKey is HHYCYKZOBHAKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2N10O5/c40-29-1-5-31(6-2-29)44-13-17-46(18-14-44)37(25-48-35-11-9-33(50(53)54)21-27(35)23-42-48)39(52)38(26-49-36-12-10-34(51(55)56)22-28(36)24-43-49)47-19-15-45(16-20-47)32-7-3-30(41)4-8-32/h1-12,21-24,37-38H,13-20,25-26H2.
What are the key properties of 2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one?
2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one has a molecular weight of 764.79 g/mol, XLogP of 5.13, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one is sourced from PubChem (CID 150421786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).