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

C21H21FN6OS — CID 154751424

IUPACN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CC2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C21H21FN6OS/c1-12-13(2)27(17-6-4-5-15(22)9-17)20(18(12)10-23)24-19(29)11-30-21-26-25-14(3)28(21)16-7-8-16/h4-6,9,16H,7-8,11H2,1-3H3,(H,24,29)
InChIKeyLVVZZTUOPXXGGS-UHFFFAOYSA-N
MW424.51 g/mol
LogP4.07
Rot. Bonds6

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

N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 154751424) has the molecular formula C21H21FN6OS and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID154751424
Molecular FormulaC21H21FN6OS
Molecular Weight424.51 g/mol
Exact Mass424.15
IUPAC NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CC2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C21H21FN6OS/c1-12-13(2)27(17-6-4-5-15(22)9-17)20(18(12)10-23)24-19(29)11-30-21-26-25-14(3)28(21)16-7-8-16/h4-6,9,16H,7-8,11H2,1-3H3,(H,24,29)
InChIKeyLVVZZTUOPXXGGS-UHFFFAOYSA-N
XLogP4.07
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46641498
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 16601908
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
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
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 112815760
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-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24521077
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 40757153
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
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 33346604

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of 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) is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CC2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is LVVZZTUOPXXGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6OS/c1-12-13(2)27(17-6-4-5-15(22)9-17)20(18(12)10-23)24-19(29)11-30-21-26-25-14(3)28(21)16-7-8-16/h4-6,9,16H,7-8,11H2,1-3H3,(H,24,29).
What are the key properties of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 424.51 g/mol, XLogP of 4.07, 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-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 154751424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).