2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile

C18H16BrF2N7 — CID 146089535

IUPAC2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile
SMILESN#CC(c1ccc(Br)cc1)N1CCN(c2ccc3nnc(C(F)F)n3n2)CC1
InChIInChI=1S/C18H16BrF2N7/c19-13-3-1-12(2-4-13)14(11-22)26-7-9-27(10-8-26)16-6-5-15-23-24-18(17(20)21)28(15)25-16/h1-6,14,17H,7-10H2
InChIKeyXCYXJFAISXEECW-UHFFFAOYSA-N
MW448.28 g/mol
LogP3.21
Rot. Bonds4

About 2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile

2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile (PubChem CID 146089535) has the molecular formula C18H16BrF2N7 and a molecular weight of 448.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile
PubChem CID146089535
Molecular FormulaC18H16BrF2N7
Molecular Weight448.28 g/mol
Exact Mass447.06
IUPAC Name2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile
SMILESN#CC(c1ccc(Br)cc1)N1CCN(c2ccc3nnc(C(F)F)n3n2)CC1
InChIInChI=1S/C18H16BrF2N7/c19-13-3-1-12(2-4-13)14(11-22)26-7-9-27(10-8-26)16-6-5-15-23-24-18(17(20)21)28(15)25-16/h1-6,14,17H,7-10H2
InChIKeyXCYXJFAISXEECW-UHFFFAOYSA-N
XLogP3.21
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(difluoromethyl)-6-[4-[[4-(difluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149757
1-benzhydrylpiperazine;6-(4-benzhydrylpiperazin-1-yl)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 159975340
3-(difluoromethyl)-6-(3,5-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133365890
3-(difluoromethyl)-6-(3-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133365897
6-[4-(4-bromophenyl)phenoxy]-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133425260
3-(difluoromethyl)-6-[4-[4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 59149783
1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one
CID 133427836
3-(difluoromethyl)-6-(3-prop-2-enoxypyrrolidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133465360
2-(4-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetonitrile
CID 84756581
6-(4-ethylpiperazin-1-yl)-3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 39036075
3-(difluoromethyl)-6-[2-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133429069
3-(difluoromethyl)-6-(2,5-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133428251

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile (CID 146089535) is 2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile is N#CC(c1ccc(Br)cc1)N1CCN(c2ccc3nnc(C(F)F)n3n2)CC1.
What is the InChIKey of 2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile?
The InChIKey is XCYXJFAISXEECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF2N7/c19-13-3-1-12(2-4-13)14(11-22)26-7-9-27(10-8-26)16-6-5-15-23-24-18(17(20)21)28(15)25-16/h1-6,14,17H,7-10H2.
What are the key properties of 2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile?
2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile has a molecular weight of 448.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 146089535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).