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

C23H22FN5O3 — CID 94079630

IUPAC(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C[C@H](C)Cc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1
InChIInChI=1S/C23H22FN5O3/c1-15(13-21(30)25-17-6-8-19(32-2)9-7-17)12-20-26-27-22-23(31)28(10-11-29(20)22)18-5-3-4-16(24)14-18/h3-11,14-15H,12-13H2,1-2H3,(H,25,30)/t15-/m1/s1
InChIKeyFNMKERSAWAEBDF-OAHLLOKOSA-N
MW435.46 g/mol
LogP3.24
Rot. Bonds7

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

(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide (PubChem CID 94079630) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is (3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide
PubChem CID94079630
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)C[C@H](C)Cc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1
InChIInChI=1S/C23H22FN5O3/c1-15(13-21(30)25-17-6-8-19(32-2)9-7-17)12-20-26-27-22-23(31)28(10-11-29(20)22)18-5-3-4-16(24)14-18/h3-11,14-15H,12-13H2,1-2H3,(H,25,30)/t15-/m1/s1
InChIKeyFNMKERSAWAEBDF-OAHLLOKOSA-N
XLogP3.24
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide?
The IUPAC name of (3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide (CID 94079630) is (3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for (3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide?
The canonical SMILES for (3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide is COc1ccc(NC(=O)C[C@H](C)Cc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)cc1.
What is the InChIKey of (3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide?
The InChIKey is FNMKERSAWAEBDF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-15(13-21(30)25-17-6-8-19(32-2)9-7-17)12-20-26-27-22-23(31)28(10-11-29(20)22)18-5-3-4-16(24)14-18/h3-11,14-15H,12-13H2,1-2H3,(H,25,30)/t15-/m1/s1.
What are the key properties of (3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide?
(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide has a molecular weight of 435.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 94079630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).