N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C27H23FN6OS — CID 46641602

IUPACN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1c(C#N)c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C27H23FN6OS/c1-16-12-24-31-32-27(34(24)23-7-5-4-6-21(16)23)36-15-25(35)30-26-22(13-29)17(2)18(3)33(26)14-19-8-10-20(28)11-9-19/h4-12H,14-15H2,1-3H3,(H,30,35)
InChIKeyWMUXCQWWKKEQFE-UHFFFAOYSA-N
MW498.59 g/mol
LogP5.40
Rot. Bonds6

About N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 46641602) has the molecular formula C27H23FN6OS and a molecular weight of 498.59 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID46641602
Molecular FormulaC27H23FN6OS
Molecular Weight498.59 g/mol
Exact Mass498.16
IUPAC NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1c(C#N)c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C27H23FN6OS/c1-16-12-24-31-32-27(34(24)23-7-5-4-6-21(16)23)36-15-25(35)30-26-22(13-29)17(2)18(3)33(26)14-19-8-10-20(28)11-9-19/h4-12H,14-15H2,1-3H3,(H,30,35)
InChIKeyWMUXCQWWKKEQFE-UHFFFAOYSA-N
XLogP5.40
TPSA88.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46646761
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 24523212
N-(4-fluorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 23965941
2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 9459463
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 24521775
N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 2612995
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 52727964
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-methoxyanilino)acetamide
CID 9273951
N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 4819525
N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 2390501
N-[(4-fluorophenyl)methyl]-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 17447207
3-[5-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 24521814

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 46641602) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1c(C#N)c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is WMUXCQWWKKEQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6OS/c1-16-12-24-31-32-27(34(24)23-7-5-4-6-21(16)23)36-15-25(35)30-26-22(13-29)17(2)18(3)33(26)14-19-8-10-20(28)11-9-19/h4-12H,14-15H2,1-3H3,(H,30,35).
What are the key properties of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 498.59 g/mol, XLogP of 5.40, 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)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 46641602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).