3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

C18H21F3N6O4 — CID 23071003

IUPAC3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.C2HF3O2/c1-3-4-7-22-13-11(10-12(14(17)23)20(2)15(13)24)19-16(22)21-8-5-18-6-9-21;3-2(4,5)1(6)7/h10,18H,5-9H2,1-2H3,(H2,17,23);(H,6,7)
InChIKeyRDVCSCYKSBZUHK-UHFFFAOYSA-N
MW442.40 g/mol
LogP-0.10
Rot. Bonds3

About 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 23071003) has the molecular formula C18H21F3N6O4 and a molecular weight of 442.40 g/mol. Its IUPAC name is 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID23071003
Molecular FormulaC18H21F3N6O4
Molecular Weight442.40 g/mol
Exact Mass442.16
IUPAC Name3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O2.C2HF3O2/c1-3-4-7-22-13-11(10-12(14(17)23)20(2)15(13)24)19-16(22)21-8-5-18-6-9-21;3-2(4,5)1(6)7/h10,18H,5-9H2,1-2H3,(H2,17,23);(H,6,7)
InChIKeyRDVCSCYKSBZUHK-UHFFFAOYSA-N
XLogP-0.10
TPSA135.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 23071003) is 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2cc(C(N)=O)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RDVCSCYKSBZUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2.C2HF3O2/c1-3-4-7-22-13-11(10-12(14(17)23)20(2)15(13)24)19-16(22)21-8-5-18-6-9-21;3-2(4,5)1(6)7/h10,18H,5-9H2,1-2H3,(H2,17,23);(H,6,7).
What are the key properties of 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.40 g/mol, XLogP of -0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-5-methyl-4-oxo-2-piperazin-1-ylimidazo[4,5-c]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23071003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).