1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine

C48H48F2N12O4S2 — CID 87416639

IUPAC1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine
SMILESCN1CCN(c2ccc(N(c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(F)cn4n3)N(c3ccc(N4CCN(C)CC4)cc3)c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(F)cn4n3)cc2)CC1
InChIInChI=1S/C48H48F2N12O4S2/c1-55-21-25-57(26-22-55)37-9-13-39(14-10-37)61(47-51-45-43(29-35(49)31-59(45)53-47)33-5-17-41(18-6-33)67(3,63)64)62(40-15-11-38(12-16-40)58-27-23-56(2)24-28-58)48-52-46-44(30-36(50)32-60(46)54-48)34-7-19-42(20-8-34)68(4,65)66/h5-20,29-32H,21-28H2,1-4H3
InChIKeyIRBFTCDFDHWEFY-UHFFFAOYSA-N
MW959.12 g/mol
LogP6.59
Rot. Bonds11

About 1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine

1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine (PubChem CID 87416639) has the molecular formula C48H48F2N12O4S2 and a molecular weight of 959.12 g/mol. Its IUPAC name is 1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine.

Molecular Properties

Compound Name1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine
PubChem CID87416639
Molecular FormulaC48H48F2N12O4S2
Molecular Weight959.12 g/mol
Exact Mass958.33
IUPAC Name1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine
SMILESCN1CCN(c2ccc(N(c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(F)cn4n3)N(c3ccc(N4CCN(C)CC4)cc3)c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(F)cn4n3)cc2)CC1
InChIInChI=1S/C48H48F2N12O4S2/c1-55-21-25-57(26-22-55)37-9-13-39(14-10-37)61(47-51-45-43(29-35(49)31-59(45)53-47)33-5-17-41(18-6-33)67(3,63)64)62(40-15-11-38(12-16-40)58-27-23-56(2)24-28-58)48-52-46-44(30-36(50)32-60(46)54-48)34-7-19-42(20-8-34)68(4,65)66/h5-20,29-32H,21-28H2,1-4H3
InChIKeyIRBFTCDFDHWEFY-UHFFFAOYSA-N
XLogP6.59
TPSA148.10 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.12
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine?
The IUPAC name of 1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine (CID 87416639) is 1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine.
What is the SMILES notation for 1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine?
The canonical SMILES for 1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine is CN1CCN(c2ccc(N(c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(F)cn4n3)N(c3ccc(N4CCN(C)CC4)cc3)c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(F)cn4n3)cc2)CC1.
What is the InChIKey of 1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine?
The InChIKey is IRBFTCDFDHWEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F2N12O4S2/c1-55-21-25-57(26-22-55)37-9-13-39(14-10-37)61(47-51-45-43(29-35(49)31-59(45)53-47)33-5-17-41(18-6-33)67(3,63)64)62(40-15-11-38(12-16-40)58-27-23-56(2)24-28-58)48-52-46-44(30-36(50)32-60(46)54-48)34-7-19-42(20-8-34)68(4,65)66/h5-20,29-32H,21-28H2,1-4H3.
What are the key properties of 1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine?
1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine has a molecular weight of 959.12 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[6-fluoro-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis[4-(4-methylpiperazin-1-yl)phenyl]hydrazine is sourced from PubChem (CID 87416639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).