(3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C23H20F3N5O3S — CID 155865625

IUPAC(3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCC(c2nc3ccc(-c4ccncc4)cn3n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19N5OS.C2HF3O2/c1-14-7-11-28-19(14)21(27)25-10-6-17(12-25)20-23-18-3-2-16(13-26(18)24-20)15-4-8-22-9-5-15;3-2(4,5)1(6)7/h2-5,7-9,11,13,17H,6,10,12H2,1H3;(H,6,7)
InChIKeyDQUMXSBBTHGGKQ-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.42
Rot. Bonds3

About (3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155865625) has the molecular formula C23H20F3N5O3S and a molecular weight of 503.51 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155865625
Molecular FormulaC23H20F3N5O3S
Molecular Weight503.51 g/mol
Exact Mass503.12
IUPAC Name(3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccsc1C(=O)N1CCC(c2nc3ccc(-c4ccncc4)cn3n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19N5OS.C2HF3O2/c1-14-7-11-28-19(14)21(27)25-10-6-17(12-25)20-23-18-3-2-16(13-26(18)24-20)15-4-8-22-9-5-15;3-2(4,5)1(6)7/h2-5,7-9,11,13,17H,6,10,12H2,1H3;(H,6,7)
InChIKeyDQUMXSBBTHGGKQ-UHFFFAOYSA-N
XLogP4.42
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2-fluorophenyl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155840533
N,N-dimethyl-3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155859926
pyridin-3-yl-[4-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155849998
4-methyl-5-[[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155833039
furan-2-yl-[4-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155841042
oxan-4-yl-[4-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824370
(1-methylpyrrol-2-yl)-[3-(6-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155863827
[3-[6-(3-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]piperidin-1-yl]-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155851267
1-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]ethanone
CID 131669023
2-(1-methylpiperidin-3-yl)-6-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 155847062
6-pyridin-4-yl-2-[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171695344
2-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155851279

Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 155865625) is (3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is Cc1ccsc1C(=O)N1CCC(c2nc3ccc(-c4ccncc4)cn3n2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DQUMXSBBTHGGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS.C2HF3O2/c1-14-7-11-28-19(14)21(27)25-10-6-17(12-25)20-23-18-3-2-16(13-26(18)24-20)15-4-8-22-9-5-15;3-2(4,5)1(6)7/h2-5,7-9,11,13,17H,6,10,12H2,1H3;(H,6,7).
What are the key properties of (3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 503.51 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-[3-(6-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).