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

C24H20ClFN6O3 — CID 59461885

IUPAC7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ncnn23)cc1
InChIInChI=1S/C24H20ClFN6O3/c1-13(16-4-6-17(7-5-16)14(2)33)30-23(35)21-10-20(31-24-28-12-29-32(21)24)22(34)27-11-15-3-8-19(26)18(25)9-15/h3-10,12-13H,11H2,1-2H3,(H,27,34)(H,30,35)/t13-/m0/s1
InChIKeyQFLMDTCGTOIPLW-ZDUSSCGKSA-N
MW494.91 g/mol
LogP3.54
Rot. Bonds7

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

7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461885) has the molecular formula C24H20ClFN6O3 and a molecular weight of 494.91 g/mol. Its IUPAC name is 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461885
Molecular FormulaC24H20ClFN6O3
Molecular Weight494.91 g/mol
Exact Mass494.13
IUPAC Name7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ncnn23)cc1
InChIInChI=1S/C24H20ClFN6O3/c1-13(16-4-6-17(7-5-16)14(2)33)30-23(35)21-10-20(31-24-28-12-29-32(21)24)22(34)27-11-15-3-8-19(26)18(25)9-15/h3-10,12-13H,11H2,1-2H3,(H,27,34)(H,30,35)/t13-/m0/s1
InChIKeyQFLMDTCGTOIPLW-ZDUSSCGKSA-N
XLogP3.54
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-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-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461885) is 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-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-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc(F)c(Cl)c3)nc3ncnn23)cc1.
What is the InChIKey of 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is QFLMDTCGTOIPLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H20ClFN6O3/c1-13(16-4-6-17(7-5-16)14(2)33)30-23(35)21-10-20(31-24-28-12-29-32(21)24)22(34)27-11-15-3-8-19(26)18(25)9-15/h3-10,12-13H,11H2,1-2H3,(H,27,34)(H,30,35)/t13-/m0/s1.
What are the key properties of 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 494.91 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).