8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C22H21BrF3N7 — CID 21492833

IUPAC8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCN1CCN(c2nnc3n2-c2cc(C(F)(F)F)c(Br)cc2C(c2ccccn2)=NC3)CC1
InChIInChI=1S/C22H21BrF3N7/c1-2-31-7-9-32(10-8-31)21-30-29-19-13-28-20(17-5-3-4-6-27-17)14-11-16(23)15(22(24,25)26)12-18(14)33(19)21/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyFAUSFVRNZNUUHE-UHFFFAOYSA-N
MW520.36 g/mol
LogP3.94
Rot. Bonds3

About 8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 21492833) has the molecular formula C22H21BrF3N7 and a molecular weight of 520.36 g/mol. Its IUPAC name is 8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID21492833
Molecular FormulaC22H21BrF3N7
Molecular Weight520.36 g/mol
Exact Mass519.10
IUPAC Name8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCCN1CCN(c2nnc3n2-c2cc(C(F)(F)F)c(Br)cc2C(c2ccccn2)=NC3)CC1
InChIInChI=1S/C22H21BrF3N7/c1-2-31-7-9-32(10-8-31)21-30-29-19-13-28-20(17-5-3-4-6-27-17)14-11-16(23)15(22(24,25)26)12-18(14)33(19)21/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyFAUSFVRNZNUUHE-UHFFFAOYSA-N
XLogP3.94
TPSA62.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.36
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 21492833) is 8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CCN1CCN(c2nnc3n2-c2cc(C(F)(F)F)c(Br)cc2C(c2ccccn2)=NC3)CC1.
What is the InChIKey of 8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is FAUSFVRNZNUUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N7/c1-2-31-7-9-32(10-8-31)21-30-29-19-13-28-20(17-5-3-4-6-27-17)14-11-16(23)15(22(24,25)26)12-18(14)33(19)21/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of 8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 520.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(4-ethylpiperazin-1-yl)-6-pyridin-2-yl-9-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 21492833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).