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

C39H38Cl2F2N8O — CID 151061422

IUPAC1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one
SMILESO=C(C(Cn1nc(Cl)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1)C(Cn1nc(Cl)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C39H38Cl2F2N8O/c40-38-31-5-1-3-7-33(31)50(44-38)25-35(48-21-17-46(18-22-48)29-13-9-27(42)10-14-29)37(52)36(26-51-34-8-4-2-6-32(34)39(41)45-51)49-23-19-47(20-24-49)30-15-11-28(43)12-16-30/h1-16,35-36H,17-26H2
InChIKeyMGFZIVRGFGYBRB-UHFFFAOYSA-N
MW743.69 g/mol
LogP6.62
Rot. Bonds10

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

1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one (PubChem CID 151061422) has the molecular formula C39H38Cl2F2N8O and a molecular weight of 743.69 g/mol. Its IUPAC name is 1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one.

Molecular Properties

Compound Name1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one
PubChem CID151061422
Molecular FormulaC39H38Cl2F2N8O
Molecular Weight743.69 g/mol
Exact Mass742.25
IUPAC Name1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one
SMILESO=C(C(Cn1nc(Cl)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1)C(Cn1nc(Cl)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C39H38Cl2F2N8O/c40-38-31-5-1-3-7-33(31)50(44-38)25-35(48-21-17-46(18-22-48)29-13-9-27(42)10-14-29)37(52)36(26-51-34-8-4-2-6-32(34)39(41)45-51)49-23-19-47(20-24-49)30-15-11-28(43)12-16-30/h1-16,35-36H,17-26H2
InChIKeyMGFZIVRGFGYBRB-UHFFFAOYSA-N
XLogP6.62
TPSA65.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.69
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one?
The IUPAC name of 1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one (CID 151061422) is 1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one.
What is the SMILES notation for 1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one?
The canonical SMILES for 1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one is O=C(C(Cn1nc(Cl)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1)C(Cn1nc(Cl)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one?
The InChIKey is MGFZIVRGFGYBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38Cl2F2N8O/c40-38-31-5-1-3-7-33(31)50(44-38)25-35(48-21-17-46(18-22-48)29-13-9-27(42)10-14-29)37(52)36(26-51-34-8-4-2-6-32(34)39(41)45-51)49-23-19-47(20-24-49)30-15-11-28(43)12-16-30/h1-16,35-36H,17-26H2.
What are the key properties of 1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one?
1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one has a molecular weight of 743.69 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3-chloroindazol-1-yl)-2,4-bis[4-(4-fluorophenyl)piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 151061422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).