N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide

C19H18FN7OS — CID 55996769

IUPACN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
SMILESC=CCn1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C19H18FN7OS/c1-4-8-26-19(23-24-25-26)29-11-17(28)22-18-16(10-21)12(2)13(3)27(18)15-7-5-6-14(20)9-15/h4-7,9H,1,8,11H2,2-3H3,(H,22,28)
InChIKeyYDWGZCCBOVPRDB-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.01
Rot. Bonds7

About N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide

N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide (PubChem CID 55996769) has the molecular formula C19H18FN7OS and a molecular weight of 411.47 g/mol. Its IUPAC name is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
PubChem CID55996769
Molecular FormulaC19H18FN7OS
Molecular Weight411.47 g/mol
Exact Mass411.13
IUPAC NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
SMILESC=CCn1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C19H18FN7OS/c1-4-8-26-19(23-24-25-26)29-11-17(28)22-18-16(10-21)12(2)13(3)27(18)15-7-5-6-14(20)9-15/h4-7,9H,1,8,11H2,2-3H3,(H,22,28)
InChIKeyYDWGZCCBOVPRDB-UHFFFAOYSA-N
XLogP3.01
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 24521077
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-[(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-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 33498024
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-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 46641697
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 112815760
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-[[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-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide (CID 55996769) is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide is C=CCn1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1.
What is the InChIKey of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is YDWGZCCBOVPRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7OS/c1-4-8-26-19(23-24-25-26)29-11-17(28)22-18-16(10-21)12(2)13(3)27(18)15-7-5-6-14(20)9-15/h4-7,9H,1,8,11H2,2-3H3,(H,22,28).
What are the key properties of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide?
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 411.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 55996769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).