1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine

C48H44F6N12 — CID 87577635

IUPAC1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
SMILESCN1CCN(c2cccc(N(c3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)N(c3cccc(N4CCN(C)CC4)c3)c3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)c2)CC1
InChIInChI=1S/C48H44F6N12/c1-59-23-27-61(28-24-59)37-7-3-9-39(31-37)65(45-55-43-41(11-5-21-63(43)57-45)33-13-17-35(18-14-33)47(49,50)51)66(40-10-4-8-38(32-40)62-29-25-60(2)26-30-62)46-56-44-42(12-6-22-64(44)58-46)34-15-19-36(20-16-34)48(52,53)54/h3-22,31-32H,23-30H2,1-2H3
InChIKeyVLKKDOLUHOUSOB-UHFFFAOYSA-N
MW902.95 g/mol
LogP9.54
Rot. Bonds9

About 1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine

1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine (PubChem CID 87577635) has the molecular formula C48H44F6N12 and a molecular weight of 902.95 g/mol. Its IUPAC name is 1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine.

Molecular Properties

Compound Name1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
PubChem CID87577635
Molecular FormulaC48H44F6N12
Molecular Weight902.95 g/mol
Exact Mass902.37
IUPAC Name1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
SMILESCN1CCN(c2cccc(N(c3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)N(c3cccc(N4CCN(C)CC4)c3)c3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)c2)CC1
InChIInChI=1S/C48H44F6N12/c1-59-23-27-61(28-24-59)37-7-3-9-39(31-37)65(45-55-43-41(11-5-21-63(43)57-45)33-13-17-35(18-14-33)47(49,50)51)66(40-10-4-8-38(32-40)62-29-25-60(2)26-30-62)46-56-44-42(12-6-22-64(44)58-46)34-15-19-36(20-16-34)48(52,53)54/h3-22,31-32H,23-30H2,1-2H3
InChIKeyVLKKDOLUHOUSOB-UHFFFAOYSA-N
XLogP9.54
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.95
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?
The IUPAC name of 1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine (CID 87577635) is 1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine.
What is the SMILES notation for 1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?
The canonical SMILES for 1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine is CN1CCN(c2cccc(N(c3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)N(c3cccc(N4CCN(C)CC4)c3)c3nc4c(-c5ccc(C(F)(F)F)cc5)cccn4n3)c2)CC1.
What is the InChIKey of 1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?
The InChIKey is VLKKDOLUHOUSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44F6N12/c1-59-23-27-61(28-24-59)37-7-3-9-39(31-37)65(45-55-43-41(11-5-21-63(43)57-45)33-13-17-35(18-14-33)47(49,50)51)66(40-10-4-8-38(32-40)62-29-25-60(2)26-30-62)46-56-44-42(12-6-22-64(44)58-46)34-15-19-36(20-16-34)48(52,53)54/h3-22,31-32H,23-30H2,1-2H3.
What are the key properties of 1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine?
1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine has a molecular weight of 902.95 g/mol, XLogP of 9.54, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[3-(4-methylpiperazin-1-yl)phenyl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine is sourced from PubChem (CID 87577635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).