(3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide

C23H22FN5O2 — CID 94079610

IUPAC(3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
SMILESC[C@@H](CC(=O)NCc1ccccc1)Cc1nnc2c(=O)n(-c3cccc(F)c3)ccn12
InChIInChI=1S/C23H22FN5O2/c1-16(13-21(30)25-15-17-6-3-2-4-7-17)12-20-26-27-22-23(31)28(10-11-29(20)22)19-9-5-8-18(24)14-19/h2-11,14,16H,12-13,15H2,1H3,(H,25,30)/t16-/m1/s1
InChIKeyLTDSNNHLLVYSAF-MRXNPFEDSA-N
MW419.46 g/mol
LogP2.90
Rot. Bonds7

About (3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide

(3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide (PubChem CID 94079610) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is (3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
PubChem CID94079610
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name(3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
SMILESC[C@@H](CC(=O)NCc1ccccc1)Cc1nnc2c(=O)n(-c3cccc(F)c3)ccn12
InChIInChI=1S/C23H22FN5O2/c1-16(13-21(30)25-15-17-6-3-2-4-7-17)12-20-26-27-22-23(31)28(10-11-29(20)22)19-9-5-8-18(24)14-19/h2-11,14,16H,12-13,15H2,1H3,(H,25,30)/t16-/m1/s1
InChIKeyLTDSNNHLLVYSAF-MRXNPFEDSA-N
XLogP2.90
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-propan-2-ylbutanamide
CID 94079642
N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3,3-dimethylbutanamide
CID 50795844
(3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 94079577
(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 94079630
N-(3-chloro-4-methylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 50795835
7-(3-fluorophenyl)-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50795883
7-(3-fluorophenyl)-3-[(2R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-4-oxobutyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 94079637
3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(3-phenylpropyl)propanamide
CID 46341246
(3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide
CID 94079693
N-[(3,4-dimethoxyphenyl)methyl]-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 20960987
N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
CID 20949065
(3S)-N-[(2-chlorophenyl)methyl]-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 42585369

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
The IUPAC name of (3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide (CID 94079610) is (3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide.
What is the SMILES notation for (3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
The canonical SMILES for (3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide is C[C@@H](CC(=O)NCc1ccccc1)Cc1nnc2c(=O)n(-c3cccc(F)c3)ccn12.
What is the InChIKey of (3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
The InChIKey is LTDSNNHLLVYSAF-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-16(13-21(30)25-15-17-6-3-2-4-7-17)12-20-26-27-22-23(31)28(10-11-29(20)22)19-9-5-8-18(24)14-19/h2-11,14,16H,12-13,15H2,1H3,(H,25,30)/t16-/m1/s1.
What are the key properties of (3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
(3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide has a molecular weight of 419.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 94079610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).