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

C22H19ClFN5O2 — CID 94079577

IUPAC(3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
SMILESC[C@H](CC(=O)Nc1ccc(Cl)cc1)Cc1nnc2c(=O)n(-c3cccc(F)c3)ccn12
InChIInChI=1S/C22H19ClFN5O2/c1-14(12-20(30)25-17-7-5-15(23)6-8-17)11-19-26-27-21-22(31)28(9-10-29(19)21)18-4-2-3-16(24)13-18/h2-10,13-14H,11-12H2,1H3,(H,25,30)/t14-/m0/s1
InChIKeyKPOZYCXJPBIAHZ-AWEZNQCLSA-N
MW439.88 g/mol
LogP3.88
Rot. Bonds6

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

(3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide (PubChem CID 94079577) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is (3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
PubChem CID94079577
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name(3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
SMILESC[C@H](CC(=O)Nc1ccc(Cl)cc1)Cc1nnc2c(=O)n(-c3cccc(F)c3)ccn12
InChIInChI=1S/C22H19ClFN5O2/c1-14(12-20(30)25-17-7-5-15(23)6-8-17)11-19-26-27-21-22(31)28(9-10-29(19)21)18-4-2-3-16(24)13-18/h2-10,13-14H,11-12H2,1H3,(H,25,30)/t14-/m0/s1
InChIKeyKPOZYCXJPBIAHZ-AWEZNQCLSA-N
XLogP3.88
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
(3R)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 94079630
(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
(3R)-N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide
CID 94079610
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
N-(3,5-dimethylphenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]butanamide
CID 46346128
N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804625
3-ethylsulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355191
7-(3-chloro-4-fluorophenyl)-3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163358348
2-[4-(3-fluorophenyl)-3-oxopyrazin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 16824594
N-benzyl-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3,3-dimethylbutanamide
CID 50795844

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
The IUPAC name of (3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide (CID 94079577) is (3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide.
What is the SMILES notation for (3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
The canonical SMILES for (3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide is C[C@H](CC(=O)Nc1ccc(Cl)cc1)Cc1nnc2c(=O)n(-c3cccc(F)c3)ccn12.
What is the InChIKey of (3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
The InChIKey is KPOZYCXJPBIAHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-14(12-20(30)25-17-7-5-15(23)6-8-17)11-19-26-27-21-22(31)28(9-10-29(19)21)18-4-2-3-16(24)13-18/h2-10,13-14H,11-12H2,1H3,(H,25,30)/t14-/m0/s1.
What are the key properties of (3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide?
(3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide has a molecular weight of 439.88 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-chlorophenyl)-4-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 94079577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).