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

C25H23FN6OS — CID 46678589

IUPACN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H23FN6OS/c1-15-6-5-7-21(12-15)32-18(4)29-30-25(32)34-14-23(33)28-24-22(13-27)16(2)17(3)31(24)20-10-8-19(26)9-11-20/h5-12H,14H2,1-4H3,(H,28,33)
InChIKeyFKVRCCGMLHQBBN-UHFFFAOYSA-N
MW474.57 g/mol
LogP5.03
Rot. Bonds6

About 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

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 (PubChem CID 46678589) has the molecular formula C25H23FN6OS and a molecular weight of 474.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46678589
Molecular FormulaC25H23FN6OS
Molecular Weight474.57 g/mol
Exact Mass474.16
IUPAC NameN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(C)nnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H23FN6OS/c1-15-6-5-7-21(12-15)32-18(4)29-30-25(32)34-14-23(33)28-24-22(13-27)16(2)17(3)31(24)20-10-8-19(26)9-11-20/h5-12H,14H2,1-4H3,(H,28,33)
InChIKeyFKVRCCGMLHQBBN-UHFFFAOYSA-N
XLogP5.03
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 33495553
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46641498
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-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 16601908
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
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
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
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CID 25333138
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 27238877

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 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?
The InChIKey is FKVRCCGMLHQBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6OS/c1-15-6-5-7-21(12-15)32-18(4)29-30-25(32)34-14-23(33)28-24-22(13-27)16(2)17(3)31(24)20-10-8-19(26)9-11-20/h5-12H,14H2,1-4H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 474.57 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46678589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).