3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

C23H26F6N6O5S — CID 155838456

IUPAC3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C)C(c2nnc3ccc(C(=O)NCCc4cccs4)cn23)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6OS.2C2HF3O2/c1-23-9-10-24(2)16(13-23)18-22-21-17-6-5-14(12-25(17)18)19(26)20-8-7-15-4-3-11-27-15;2*3-2(4,5)1(6)7/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,20,26);2*(H,6,7)
InChIKeyHTQQUARCCAPHMK-UHFFFAOYSA-N
MW612.55 g/mol
LogP2.95
Rot. Bonds5

About 3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)

3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838456) has the molecular formula C23H26F6N6O5S and a molecular weight of 612.55 g/mol. Its IUPAC name is 3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838456
Molecular FormulaC23H26F6N6O5S
Molecular Weight612.55 g/mol
Exact Mass612.16
IUPAC Name3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C)C(c2nnc3ccc(C(=O)NCCc4cccs4)cn23)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6OS.2C2HF3O2/c1-23-9-10-24(2)16(13-23)18-22-21-17-6-5-14(12-25(17)18)19(26)20-8-7-15-4-3-11-27-15;2*3-2(4,5)1(6)7/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,20,26);2*(H,6,7)
InChIKeyHTQQUARCCAPHMK-UHFFFAOYSA-N
XLogP2.95
TPSA140.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.55
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131646915
3-(1,4-dimethylpiperazin-2-yl)-N-(2-pyridin-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131638547
3-(1-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131652032
3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131657175
3-(1-propan-2-ylpyrrolidin-3-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155837905
3-(1-methyl-4-pyrimidin-2-ylpiperazin-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851701
3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134068840
3-[(2R)-1-methyl-4-(pyridin-2-ylmethyl)piperazin-2-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448657
3-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448190
N-benzyl-3-[(2S)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 98776744
3-[4-(cyclopropylmethyl)-1-methylpiperazin-2-yl]-N-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134068892
N-[2-(diethylamino)ethyl]-3-[(2R)-1-methyl-4-pyrimidin-2-ylpiperazin-2-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97448692

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155838456) is 3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C)C(c2nnc3ccc(C(=O)NCCc4cccs4)cn23)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HTQQUARCCAPHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS.2C2HF3O2/c1-23-9-10-24(2)16(13-23)18-22-21-17-6-5-14(12-25(17)18)19(26)20-8-7-15-4-3-11-27-15;2*3-2(4,5)1(6)7/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,20,26);2*(H,6,7).
What are the key properties of 3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)?
3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 612.55 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).