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

C21H24F3N5O3S — CID 155837905

IUPAC3-(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
SMILESCC(C)N1CCC(c2nnc3ccc(C(=O)NCc4cccs4)cn23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5OS.C2HF3O2/c1-13(2)23-8-7-14(11-23)18-22-21-17-6-5-15(12-24(17)18)19(25)20-10-16-4-3-9-26-16;3-2(4,5)1(6)7/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,20,25);(H,6,7)
InChIKeyPPRMMYPNACZYIP-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.55
Rot. Bonds5

About 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

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 (PubChem CID 155837905) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID155837905
Molecular FormulaC21H24F3N5O3S
Molecular Weight483.52 g/mol
Exact Mass483.16
IUPAC Name3-(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
SMILESCC(C)N1CCC(c2nnc3ccc(C(=O)NCc4cccs4)cn23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5OS.C2HF3O2/c1-13(2)23-8-7-14(11-23)18-22-21-17-6-5-15(12-24(17)18)19(25)20-10-16-4-3-9-26-16;3-2(4,5)1(6)7/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,20,25);(H,6,7)
InChIKeyPPRMMYPNACZYIP-UHFFFAOYSA-N
XLogP3.55
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131661552
N-ethyl-3-(1-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134075471
N-(2-fluorophenyl)-3-(1-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155838558
3-(1-propan-2-ylpyrrolidin-3-yl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134075476
N-(4-methoxyphenyl)-3-(1-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155850658
3-[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134075504
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-(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
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-methyl-4-methylsulfonylpiperazin-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131652032
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
3-(1,4-dimethylpiperazin-2-yl)-N-(2-thiophen-2-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131646915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCC(c2nnc3ccc(C(=O)NCc4cccs4)cn23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PPRMMYPNACZYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS.C2HF3O2/c1-13(2)23-8-7-14(11-23)18-22-21-17-6-5-15(12-24(17)18)19(25)20-10-16-4-3-9-26-16;3-2(4,5)1(6)7/h3-6,9,12-14H,7-8,10-11H2,1-2H3,(H,20,25);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 483.52 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155837905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).