2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide

C24H22FN7O2S — CID 46641537

IUPAC2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccc(F)c3)n2N)cc1
InChIInChI=1S/C24H22FN7O2S/c1-14-15(2)31(18-6-4-5-17(25)11-18)23(20(14)12-26)28-21(33)13-35-24-30-29-22(32(24)27)16-7-9-19(34-3)10-8-16/h4-11H,13,27H2,1-3H3,(H,28,33)
InChIKeyISCOEFUJCMIQMJ-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.82
Rot. Bonds7

About 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide (PubChem CID 46641537) has the molecular formula C24H22FN7O2S and a molecular weight of 491.55 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
PubChem CID46641537
Molecular FormulaC24H22FN7O2S
Molecular Weight491.55 g/mol
Exact Mass491.15
IUPAC Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccc(F)c3)n2N)cc1
InChIInChI=1S/C24H22FN7O2S/c1-14-15(2)31(18-6-4-5-17(25)11-18)23(20(14)12-26)28-21(33)13-35-24-30-29-22(32(24)27)16-7-9-19(34-3)10-8-16/h4-11H,13,27H2,1-3H3,(H,28,33)
InChIKeyISCOEFUJCMIQMJ-UHFFFAOYSA-N
XLogP3.82
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide with MolForge

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Related Compounds

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16599562
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46641498
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 16591063
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 154751424
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24584717
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16598251
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 27238877
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 55996769
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24521077
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46678589
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 46641697
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24521356

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide?
The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide (CID 46641537) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccc(F)c3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide?
The InChIKey is ISCOEFUJCMIQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2S/c1-14-15(2)31(18-6-4-5-17(25)11-18)23(20(14)12-26)28-21(33)13-35-24-30-29-22(32(24)27)16-7-9-19(34-3)10-8-16/h4-11H,13,27H2,1-3H3,(H,28,33).
What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide?
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide has a molecular weight of 491.55 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide is sourced from PubChem (CID 46641537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).