6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

C27H27F6N5O5S — CID 155834062

IUPAC6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccccc1-c1ccc2c(C3CN(Cc4cccs4)CCN3C)nnn2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5OS.2C2HF3O2/c1-26-11-12-27(15-18-6-5-13-30-18)16-21(26)23-20-10-9-17(14-28(20)25-24-23)19-7-3-4-8-22(19)29-2;2*3-2(4,5)1(6)7/h3-10,13-14,21H,11-12,15-16H2,1-2H3;2*(H,6,7)
InChIKeyXPYVNRMJQUBPMM-UHFFFAOYSA-N
MW647.60 g/mol
LogP5.22
Rot. Bonds5

About 6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834062) has the molecular formula C27H27F6N5O5S and a molecular weight of 647.60 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834062
Molecular FormulaC27H27F6N5O5S
Molecular Weight647.60 g/mol
Exact Mass647.16
IUPAC Name6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccccc1-c1ccc2c(C3CN(Cc4cccs4)CCN3C)nnn2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5OS.2C2HF3O2/c1-26-11-12-27(15-18-6-5-13-30-18)16-21(26)23-20-10-9-17(14-28(20)25-24-23)19-7-3-4-8-22(19)29-2;2*3-2(4,5)1(6)7/h3-10,13-14,21H,11-12,15-16H2,1-2H3;2*(H,6,7)
InChIKeyXPYVNRMJQUBPMM-UHFFFAOYSA-N
XLogP5.22
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1'-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-4-(thiophen-3-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine];2,2,2-trifluoroacetic acid
CID 44525600
5-[(2-methoxyphenyl)methyl]-2-pyrazin-2-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 45489149
(2S)-2-[(1-ethylindol-3-yl)-[7-[[4-(trifluoromethoxy)phenyl]methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]amino]-4-methylsulfanylbutanoic acid
CID 68285944
3-(3,5-Difluoro-2-methoxyphenyl)-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrazolo[1,5-a]pyridine
CID 156787748
tert-butyl (6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169134295
1-[(6R)-2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135251
1-[2-[7-[2-(difluoromethoxy)-4-fluorophenyl]-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135709
1-[2-[7-(2,4-difluoro-6-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 169135983
(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 169791244
(6R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 169791768
tert-butyl 2-[7-(4-fluoro-2-methoxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169791793
1-[(6R)-2-[7-(2,4-difluoro-6-propan-2-yloxyphenyl)-4-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-6-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-ol
CID 170099637

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155834062) is 6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is COc1ccccc1-c1ccc2c(C3CN(Cc4cccs4)CCN3C)nnn2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XPYVNRMJQUBPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS.2C2HF3O2/c1-26-11-12-27(15-18-6-5-13-30-18)16-21(26)23-20-10-9-17(14-28(20)25-24-23)19-7-3-4-8-22(19)29-2;2*3-2(4,5)1(6)7/h3-10,13-14,21H,11-12,15-16H2,1-2H3;2*(H,6,7).
What are the key properties of 6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?
6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 647.60 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-3-[1-methyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).