6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

C24H19Cl2F3N8O2 — CID 162333115

IUPAC6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(NC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cc4ncnn34)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18Cl2N8.C2HF3O2/c23-15-4-5-17(18(24)8-15)19-9-21-27-13-28-32(21)22(30-19)31-7-1-2-16(12-31)29-20-6-3-14(10-25)11-26-20;3-2(4,5)1(6)7/h3-6,8-9,11,13,16H,1-2,7,12H2,(H,26,29);(H,6,7)
InChIKeyWWLDORGDASAEGZ-UHFFFAOYSA-N
MW579.37 g/mol
LogP5.08
Rot. Bonds4

About 6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid

6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 162333115) has the molecular formula C24H19Cl2F3N8O2 and a molecular weight of 579.37 g/mol. Its IUPAC name is 6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID162333115
Molecular FormulaC24H19Cl2F3N8O2
Molecular Weight579.37 g/mol
Exact Mass578.10
IUPAC Name6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(NC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cc4ncnn34)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18Cl2N8.C2HF3O2/c23-15-4-5-17(18(24)8-15)19-9-21-27-13-28-32(21)22(30-19)31-7-1-2-16(12-31)29-20-6-3-14(10-25)11-26-20;3-2(4,5)1(6)7/h3-6,8-9,11,13,16H,1-2,7,12H2,(H,26,29);(H,6,7)
InChIKeyWWLDORGDASAEGZ-UHFFFAOYSA-N
XLogP5.08
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.37
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 162333115) is 6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(NC2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cc4ncnn34)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is WWLDORGDASAEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N8.C2HF3O2/c23-15-4-5-17(18(24)8-15)19-9-21-27-13-28-32(21)22(30-19)31-7-1-2-16(12-31)29-20-6-3-14(10-25)11-26-20;3-2(4,5)1(6)7/h3-6,8-9,11,13,16H,1-2,7,12H2,(H,26,29);(H,6,7).
What are the key properties of 6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 579.37 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[7-(2,4-dichlorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162333115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).