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

C20H16ClFN4OS — CID 112815760

IUPAC2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CSc2ccc(Cl)cn2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C20H16ClFN4OS/c1-12-13(2)26(16-5-3-4-15(22)8-16)20(17(12)9-23)25-18(27)11-28-19-7-6-14(21)10-24-19/h3-8,10H,11H2,1-2H3,(H,25,27)
InChIKeyOOKSQRSRQLYWSY-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.88
Rot. Bonds5

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

2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide (PubChem CID 112815760) has the molecular formula C20H16ClFN4OS and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
PubChem CID112815760
Molecular FormulaC20H16ClFN4OS
Molecular Weight414.89 g/mol
Exact Mass414.07
IUPAC Name2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CSc2ccc(Cl)cn2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C20H16ClFN4OS/c1-12-13(2)26(16-5-3-4-15(22)8-16)20(17(12)9-23)25-18(27)11-28-19-7-6-14(21)10-24-19/h3-8,10H,11H2,1-2H3,(H,25,27)
InChIKeyOOKSQRSRQLYWSY-UHFFFAOYSA-N
XLogP4.88
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2-pyridinyl)sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 112815792
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CID 24521788
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-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
5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide
CID 24598932
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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-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 55996769
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
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9248532
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 2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide (CID 112815760) is 2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide is Cc1c(C#N)c(NC(=O)CSc2ccc(Cl)cn2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide?
The InChIKey is OOKSQRSRQLYWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4OS/c1-12-13(2)26(16-5-3-4-15(22)8-16)20(17(12)9-23)25-18(27)11-28-19-7-6-14(21)10-24-19/h3-8,10H,11H2,1-2H3,(H,25,27).
What are the key properties of 2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide?
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide has a molecular weight of 414.89 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide is sourced from PubChem (CID 112815760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).