N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide

C22H22FN5O2 — CID 172665012

IUPACN-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide
SMILESC[C@H]1CN(C(=O)CCC(=O)Nc2cccc(F)c2)Cc2nnc(-c3ccccc3)n21
InChIInChI=1S/C22H22FN5O2/c1-15-13-27(14-19-25-26-22(28(15)19)16-6-3-2-4-7-16)21(30)11-10-20(29)24-18-9-5-8-17(23)12-18/h2-9,12,15H,10-11,13-14H2,1H3,(H,24,29)/t15-/m0/s1
InChIKeyVACSNURAWSYEBQ-HNNXBMFYSA-N
MW407.45 g/mol
LogP3.41
Rot. Bonds5

About N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide

N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide (PubChem CID 172665012) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide
PubChem CID172665012
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC NameN-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide
SMILESC[C@H]1CN(C(=O)CCC(=O)Nc2cccc(F)c2)Cc2nnc(-c3ccccc3)n21
InChIInChI=1S/C22H22FN5O2/c1-15-13-27(14-19-25-26-22(28(15)19)16-6-3-2-4-7-16)21(30)11-10-20(29)24-18-9-5-8-17(23)12-18/h2-9,12,15H,10-11,13-14H2,1H3,(H,24,29)/t15-/m0/s1
InChIKeyVACSNURAWSYEBQ-HNNXBMFYSA-N
XLogP3.41
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide with MolForge

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Related Compounds

2-(3-methyl-1,2-oxazol-5-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 175644146
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
CID 172659706
(2S)-2-amino-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-phenylpropan-1-one
CID 175644466
1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]cyclopropane-1-carboxamide
CID 175644040
N-(3-fluorophenyl)-4-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-4-oxobutanamide
CID 50952630
1-[4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]thiophen-2-yl]ethanone
CID 172674389
3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-N-(3-fluorophenyl)benzamide
CID 55888504
3-chloro-N-(3-fluorophenyl)propanamide
CID 3555695
(5-methoxy-1-methyl-1,2,4-triazol-3-yl)-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 172669952
5-[4-(benzylamino)-4-oxobutanoyl]-N-(3-fluorophenyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53018091
[3-(3-aminopropyl)-4-methoxyphenyl]-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 175644504
3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide
CID 44817242

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide?
The IUPAC name of N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide (CID 172665012) is N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide?
The canonical SMILES for N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide is C[C@H]1CN(C(=O)CCC(=O)Nc2cccc(F)c2)Cc2nnc(-c3ccccc3)n21.
What is the InChIKey of N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide?
The InChIKey is VACSNURAWSYEBQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-15-13-27(14-19-25-26-22(28(15)19)16-6-3-2-4-7-16)21(30)11-10-20(29)24-18-9-5-8-17(23)12-18/h2-9,12,15H,10-11,13-14H2,1H3,(H,24,29)/t15-/m0/s1.
What are the key properties of N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide?
N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide has a molecular weight of 407.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-oxobutanamide is sourced from PubChem (CID 172665012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).