[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C19H20FN5O3 — CID 8960230

IUPAC[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)O[C@H](C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C19H20FN5O3/c1-11-16(12(2)25-19(23-11)21-10-22-25)7-8-17(26)28-13(3)18(27)24-15-6-4-5-14(20)9-15/h4-6,9-10,13H,7-8H2,1-3H3,(H,24,27)/t13-/m1/s1
InChIKeyBBNQOUSZWTUTHC-CYBMUJFWSA-N
MW385.40 g/mol
LogP2.38
Rot. Bonds6

About [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8960230) has the molecular formula C19H20FN5O3 and a molecular weight of 385.40 g/mol. Its IUPAC name is [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8960230
Molecular FormulaC19H20FN5O3
Molecular Weight385.40 g/mol
Exact Mass385.16
IUPAC Name[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)O[C@H](C)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C19H20FN5O3/c1-11-16(12(2)25-19(23-11)21-10-22-25)7-8-17(26)28-13(3)18(27)24-15-6-4-5-14(20)9-15/h4-6,9-10,13H,7-8H2,1-3H3,(H,24,27)/t13-/m1/s1
InChIKeyBBNQOUSZWTUTHC-CYBMUJFWSA-N
XLogP2.38
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55423605
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8960254
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367068
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367252
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367088
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819124
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819370
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819437
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307747
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307784
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384497
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(3-fluorophenoxy)phenyl]propanamide
CID 60557251

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8960230) is [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2ncnn2c(C)c1CCC(=O)O[C@H](C)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is BBNQOUSZWTUTHC-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20FN5O3/c1-11-16(12(2)25-19(23-11)21-10-22-25)7-8-17(26)28-13(3)18(27)24-15-6-4-5-14(20)9-15/h4-6,9-10,13H,7-8H2,1-3H3,(H,24,27)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 385.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8960230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).