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

C23H24ClFN6O3 — CID 59462369

IUPAC7-N-[(4-acetylcyclohexyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ncnn23)CC1
InChIInChI=1S/C23H24ClFN6O3/c1-13(32)16-5-2-14(3-6-16)10-27-22(34)20-9-19(30-23-28-12-29-31(20)23)21(33)26-11-15-4-7-18(25)17(24)8-15/h4,7-9,12,14,16H,2-3,5-6,10-11H2,1H3,(H,26,33)(H,27,34)
InChIKeyOBKSNKRMULWXQA-UHFFFAOYSA-N
MW486.94 g/mol
LogP2.97
Rot. Bonds7

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

7-N-[(4-acetylcyclohexyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462369) has the molecular formula C23H24ClFN6O3 and a molecular weight of 486.94 g/mol. Its IUPAC name is 7-N-[(4-acetylcyclohexyl)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-acetylcyclohexyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462369
Molecular FormulaC23H24ClFN6O3
Molecular Weight486.94 g/mol
Exact Mass486.16
IUPAC Name7-N-[(4-acetylcyclohexyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ncnn23)CC1
InChIInChI=1S/C23H24ClFN6O3/c1-13(32)16-5-2-14(3-6-16)10-27-22(34)20-9-19(30-23-28-12-29-31(20)23)21(33)26-11-15-4-7-18(25)17(24)8-15/h4,7-9,12,14,16H,2-3,5-6,10-11H2,1H3,(H,26,33)(H,27,34)
InChIKeyOBKSNKRMULWXQA-UHFFFAOYSA-N
XLogP2.97
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-N-[(4-acetylcyclohexyl)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-acetylcyclohexyl)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-acetylcyclohexyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462369) is 7-N-[(4-acetylcyclohexyl)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-acetylcyclohexyl)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-acetylcyclohexyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ncnn23)CC1.
What is the InChIKey of 7-N-[(4-acetylcyclohexyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is OBKSNKRMULWXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O3/c1-13(32)16-5-2-14(3-6-16)10-27-22(34)20-9-19(30-23-28-12-29-31(20)23)21(33)26-11-15-4-7-18(25)17(24)8-15/h4,7-9,12,14,16H,2-3,5-6,10-11H2,1H3,(H,26,33)(H,27,34).
What are the key properties of 7-N-[(4-acetylcyclohexyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(4-acetylcyclohexyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 486.94 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-acetylcyclohexyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).