7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C25H26ClFN6O3 — CID 59461708

IUPAC7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ncnn34)(CC1)CC2
InChIInChI=1S/C25H26ClFN6O3/c1-15(34)25-7-4-24(5-8-25,6-9-25)13-29-22(36)20-11-19(32-23-30-14-31-33(20)23)21(35)28-12-16-2-3-18(27)17(26)10-16/h2-3,10-11,14H,4-9,12-13H2,1H3,(H,28,35)(H,29,36)
InChIKeyMZJPZLRPERTUAO-UHFFFAOYSA-N
MW512.97 g/mol
LogP3.51
Rot. Bonds7

About 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461708) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461708
Molecular FormulaC25H26ClFN6O3
Molecular Weight512.97 g/mol
Exact Mass512.17
IUPAC Name7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ncnn34)(CC1)CC2
InChIInChI=1S/C25H26ClFN6O3/c1-15(34)25-7-4-24(5-8-25,6-9-25)13-29-22(36)20-11-19(32-23-30-14-31-33(20)23)21(35)28-12-16-2-3-18(27)17(26)10-16/h2-3,10-11,14H,4-9,12-13H2,1H3,(H,28,35)(H,29,36)
InChIKeyMZJPZLRPERTUAO-UHFFFAOYSA-N
XLogP3.51
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461708) is 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)c(Cl)c4)nc4ncnn34)(CC1)CC2.
What is the InChIKey of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is MZJPZLRPERTUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-15(34)25-7-4-24(5-8-25,6-9-25)13-29-22(36)20-11-19(32-23-30-14-31-33(20)23)21(35)28-12-16-2-3-18(27)17(26)10-16/h2-3,10-11,14H,4-9,12-13H2,1H3,(H,28,35)(H,29,36).
What are the key properties of 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 512.97 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-acetyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).