[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H15ClFN5O3 — CID 7459451

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)O[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)nc2n1
InChIInChI=1S/C17H15ClFN5O3/c1-8-6-9(2)24-17(20-8)22-14(23-24)16(26)27-10(3)15(25)21-13-5-4-11(19)7-12(13)18/h4-7,10H,1-3H3,(H,21,25)/t10-/m0/s1
InChIKeyBLEXCTDFEZXZGS-JTQLQIEISA-N
MW391.79 g/mol
LogP2.72
Rot. Bonds4

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7459451) has the molecular formula C17H15ClFN5O3 and a molecular weight of 391.79 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7459451
Molecular FormulaC17H15ClFN5O3
Molecular Weight391.79 g/mol
Exact Mass391.08
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)O[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)nc2n1
InChIInChI=1S/C17H15ClFN5O3/c1-8-6-9(2)24-17(20-8)22-14(23-24)16(26)27-10(3)15(25)21-13-5-4-11(19)7-12(13)18/h4-7,10H,1-3H3,(H,21,25)/t10-/m0/s1
InChIKeyBLEXCTDFEZXZGS-JTQLQIEISA-N
XLogP2.72
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 26931332
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 2550475
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408025
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459513
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 55419413
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459441
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408078
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519606
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737661
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459456

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7459451) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)O[C@@H](C)C(=O)Nc3ccc(F)cc3Cl)nc2n1.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is BLEXCTDFEZXZGS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15ClFN5O3/c1-8-6-9(2)24-17(20-8)22-14(23-24)16(26)27-10(3)15(25)21-13-5-4-11(19)7-12(13)18/h4-7,10H,1-3H3,(H,21,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 391.79 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7459451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).