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

C20H21FN6O2S — CID 33489002

IUPACN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O2S/c1-13-14(2)27(16-6-4-15(21)5-7-16)19(17(13)10-22)24-18(28)11-30-20-25-23-12-26(20)8-9-29-3/h4-7,12H,8-9,11H2,1-3H3,(H,24,28)
InChIKeyNERXCXPYXWSIQB-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.07
Rot. Bonds8

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

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 33489002) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID33489002
Molecular FormulaC20H21FN6O2S
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC NameN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O2S/c1-13-14(2)27(16-6-4-15(21)5-7-16)19(17(13)10-22)24-18(28)11-30-20-25-23-12-26(20)8-9-29-3/h4-7,12H,8-9,11H2,1-3H3,(H,24,28)
InChIKeyNERXCXPYXWSIQB-UHFFFAOYSA-N
XLogP3.07
TPSA97.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 33495553
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24585095
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 33498024
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-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24584950
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
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 33493085
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 24593283
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46582929
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 25333138
[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 33499928
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51287047

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 33489002) is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NERXCXPYXWSIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c1-13-14(2)27(16-6-4-15(21)5-7-16)19(17(13)10-22)24-18(28)11-30-20-25-23-12-26(20)8-9-29-3/h4-7,12H,8-9,11H2,1-3H3,(H,24,28).
What are the key properties of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 428.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 33489002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).