2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid

C42H40ClF3N10O4 — CID 158610222

IUPAC2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCCC(N)C2)nc2cnn(C)c(=O)c21.Cn1ncc2c(nc(Cl)n2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H19ClN4O.C15H20N6O.C2HF3O2/c1-29-23(31)22-21(17-27-29)30(24(26)28-22)25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-3-4-8-21-13-12(9-17-19(2)14(13)22)18-15(21)20-7-5-6-11(16)10-20;3-2(4,5)1(6)7/h2-17H,1H3;9,11H,5-8,10,16H2,1-2H3;(H,6,7)
InChIKeyQBOCROKDTYKLFQ-UHFFFAOYSA-N
MW841.30 g/mol
LogP5.34
Rot. Bonds6

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 158610222) has the molecular formula C42H40ClF3N10O4 and a molecular weight of 841.30 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
PubChem CID158610222
Molecular FormulaC42H40ClF3N10O4
Molecular Weight841.30 g/mol
Exact Mass840.29
IUPAC Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCCC(N)C2)nc2cnn(C)c(=O)c21.Cn1ncc2c(nc(Cl)n2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H19ClN4O.C15H20N6O.C2HF3O2/c1-29-23(31)22-21(17-27-29)30(24(26)28-22)25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-3-4-8-21-13-12(9-17-19(2)14(13)22)18-15(21)20-7-5-6-11(16)10-20;3-2(4,5)1(6)7/h2-17H,1H3;9,11H,5-8,10,16H2,1-2H3;(H,6,7)
InChIKeyQBOCROKDTYKLFQ-UHFFFAOYSA-N
XLogP5.34
TPSA171.98 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.30
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid (CID 158610222) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCCC(N)C2)nc2cnn(C)c(=O)c21.Cn1ncc2c(nc(Cl)n2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is QBOCROKDTYKLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O.C15H20N6O.C2HF3O2/c1-29-23(31)22-21(17-27-29)30(24(26)28-22)25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-3-4-8-21-13-12(9-17-19(2)14(13)22)18-15(21)20-7-5-6-11(16)10-20;3-2(4,5)1(6)7/h2-17H,1H3;9,11H,5-8,10,16H2,1-2H3;(H,6,7).
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid?
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 841.30 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-methylimidazo[4,5-d]pyridazin-4-one;2-chloro-5-methyl-1-tritylimidazo[4,5-d]pyridazin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158610222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).