4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide

C22H23FN6O — CID 86939357

IUPAC4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide
SMILESCCCC(NC(=O)c1ccc(-n2nc(C)cc2C)c(F)c1)c1nnc2ccccn12
InChIInChI=1S/C22H23FN6O/c1-4-7-18(21-26-25-20-8-5-6-11-28(20)21)24-22(30)16-9-10-19(17(23)13-16)29-15(3)12-14(2)27-29/h5-6,8-13,18H,4,7H2,1-3H3,(H,24,30)
InChIKeyWLYXPSYHPMFVHZ-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.94
Rot. Bonds6

About 4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide

4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide (PubChem CID 86939357) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide
PubChem CID86939357
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide
SMILESCCCC(NC(=O)c1ccc(-n2nc(C)cc2C)c(F)c1)c1nnc2ccccn12
InChIInChI=1S/C22H23FN6O/c1-4-7-18(21-26-25-20-8-5-6-11-28(20)21)24-22(30)16-9-10-19(17(23)13-16)29-15(3)12-14(2)27-29/h5-6,8-13,18H,4,7H2,1-3H3,(H,24,30)
InChIKeyWLYXPSYHPMFVHZ-UHFFFAOYSA-N
XLogP3.94
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]-4-methylpentanoic acid
CID 119188115
4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[(3R)-1-hydroxy-4-methylpentan-3-yl]benzamide
CID 96540104
1-ethyl-3-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
CID 95317728
N-(3-aminobutyl)-4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzamide
CID 119499692
2-cyclopropyl-2-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]amino]acetic acid
CID 119213295
3,3-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]butanamide
CID 51103792
4-(3,5-dimethylpyrazol-1-yl)-N-[[3-(ethylcarbamoyl)phenyl]methyl]-3-fluorobenzamide
CID 99122333
3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
1-[[4-(diethylamino)-3-fluorophenyl]methyl]-3-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]urea
CID 86903088
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 23474210
4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide
CID 51260091

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide (CID 86939357) is 4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide is CCCC(NC(=O)c1ccc(-n2nc(C)cc2C)c(F)c1)c1nnc2ccccn12.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide?
The InChIKey is WLYXPSYHPMFVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-4-7-18(21-26-25-20-8-5-6-11-28(20)21)24-22(30)16-9-10-19(17(23)13-16)29-15(3)12-14(2)27-29/h5-6,8-13,18H,4,7H2,1-3H3,(H,24,30).
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide?
4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide has a molecular weight of 406.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-3-fluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]benzamide is sourced from PubChem (CID 86939357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).