7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C24H23F3N8O3 — CID 122703255

IUPAC7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1nc2ccc(-c3cc(=O)n4cc(N5CC6C7CNCC7[C@H]6C5)ccc4n3)nn2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N8O.C2HF3O2/c1-12-24-21-5-3-18(27-30(21)26-12)19-6-22(31)29-9-13(2-4-20(29)25-19)28-10-16-14-7-23-8-15(14)17(16)11-28;3-2(4,5)1(6)7/h2-6,9,14-17,23H,7-8,10-11H2,1H3;(H,6,7)/t14?,15?,16-,17?;/m1./s1
InChIKeyCYMZYTDMJFRYCK-UBGCDMLSSA-N
MW528.50 g/mol
LogP1.64
Rot. Bonds2

About 7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid

7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 122703255) has the molecular formula C24H23F3N8O3 and a molecular weight of 528.50 g/mol. Its IUPAC name is 7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID122703255
Molecular FormulaC24H23F3N8O3
Molecular Weight528.50 g/mol
Exact Mass528.18
IUPAC Name7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1nc2ccc(-c3cc(=O)n4cc(N5CC6C7CNCC7[C@H]6C5)ccc4n3)nn2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22N8O.C2HF3O2/c1-12-24-21-5-3-18(27-30(21)26-12)19-6-22(31)29-9-13(2-4-20(29)25-19)28-10-16-14-7-23-8-15(14)17(16)11-28;3-2(4,5)1(6)7/h2-6,9,14-17,23H,7-8,10-11H2,1H3;(H,6,7)/t14?,15?,16-,17?;/m1./s1
InChIKeyCYMZYTDMJFRYCK-UBGCDMLSSA-N
XLogP1.64
TPSA130.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 122703255) is 7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid is Cc1nc2ccc(-c3cc(=O)n4cc(N5CC6C7CNCC7[C@H]6C5)ccc4n3)nn2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is CYMZYTDMJFRYCK-UBGCDMLSSA-N. The full InChI is InChI=1S/C22H22N8O.C2HF3O2/c1-12-24-21-5-3-18(27-30(21)26-12)19-6-22(31)29-9-13(2-4-20(29)25-19)28-10-16-14-7-23-8-15(14)17(16)11-28;3-2(4,5)1(6)7/h2-6,9,14-17,23H,7-8,10-11H2,1H3;(H,6,7)/t14?,15?,16-,17?;/m1./s1.
What are the key properties of 7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid?
7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 528.50 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6R)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122703255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).