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

C22H23F4N5O3 — CID 155838558

IUPACN-(2-fluorophenyl)-3-(1-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC(c2nnc3ccc(C(=O)Nc4ccccc4F)cn23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22FN5O.C2HF3O2/c1-13(2)25-10-9-14(11-25)19-24-23-18-8-7-15(12-26(18)19)20(27)22-17-6-4-3-5-16(17)21;3-2(4,5)1(6)7/h3-8,12-14H,9-11H2,1-2H3,(H,22,27);(H,6,7)
InChIKeyQBHHXIYSODJPLM-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.95
Rot. Bonds4

About 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

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 (PubChem CID 155838558) has the molecular formula C22H23F4N5O3 and a molecular weight of 481.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(2-fluorophenyl)-3-(1-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155838558
Molecular FormulaC22H23F4N5O3
Molecular Weight481.45 g/mol
Exact Mass481.17
IUPAC NameN-(2-fluorophenyl)-3-(1-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC(c2nnc3ccc(C(=O)Nc4ccccc4F)cn23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22FN5O.C2HF3O2/c1-13(2)25-10-9-14(11-25)19-24-23-18-8-7-15(12-26(18)19)20(27)22-17-6-4-3-5-16(17)21;3-2(4,5)1(6)7/h3-8,12-14H,9-11H2,1-2H3,(H,22,27);(H,6,7)
InChIKeyQBHHXIYSODJPLM-UHFFFAOYSA-N
XLogP3.95
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-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
N-ethyl-3-(1-propan-2-ylpyrrolidin-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134075471
3-(1-propan-2-ylpyrrolidin-3-yl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 134075476
N-(2-fluorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53006783
N-propan-2-yl-3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 118739118
N,N-dimethyl-3-[6-(4-methylpiperazine-1-carbonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155837567
3-[(3R)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-N-(2,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 95043018
N-cyclobutyl-3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131648928
N-(4-methoxyphenyl)-3-[1-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131661275
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-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 131661552

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCC(c2nnc3ccc(C(=O)Nc4ccccc4F)cn23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is QBHHXIYSODJPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O.C2HF3O2/c1-13(2)25-10-9-14(11-25)19-24-23-18-8-7-15(12-26(18)19)20(27)22-17-6-4-3-5-16(17)21;3-2(4,5)1(6)7/h3-8,12-14H,9-11H2,1-2H3,(H,22,27);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 481.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155838558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).