N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

C20H22FN7OS — CID 24523212

IUPACN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCc1c(C#N)c(NC(=O)CSc2nnnn2C(C)C)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C20H22FN7OS/c1-12(2)28-20(24-25-26-28)30-11-18(29)23-19-17(9-22)13(3)14(4)27(19)10-15-5-7-16(21)8-6-15/h5-8,12H,10-11H2,1-4H3,(H,23,29)
InChIKeyQOECSVXJAXBYJD-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.46
Rot. Bonds7

About N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (PubChem CID 24523212) has the molecular formula C20H22FN7OS and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
PubChem CID24523212
Molecular FormulaC20H22FN7OS
Molecular Weight427.51 g/mol
Exact Mass427.16
IUPAC NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
SMILESCc1c(C#N)c(NC(=O)CSc2nnnn2C(C)C)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C20H22FN7OS/c1-12(2)28-20(24-25-26-28)30-11-18(29)23-19-17(9-22)13(3)14(4)27(19)10-15-5-7-16(21)8-6-15/h5-8,12H,10-11H2,1-4H3,(H,23,29)
InChIKeyQOECSVXJAXBYJD-UHFFFAOYSA-N
XLogP3.46
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 24523229
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)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 46641602
2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 9459463
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24521658
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 24521775
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 46647005
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 51287408
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-methoxyanilino)acetamide
CID 9273951
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 52727964
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-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide (CID 24523212) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is Cc1c(C#N)c(NC(=O)CSc2nnnn2C(C)C)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
The InChIKey is QOECSVXJAXBYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7OS/c1-12(2)28-20(24-25-26-28)30-11-18(29)23-19-17(9-22)13(3)14(4)27(19)10-15-5-7-16(21)8-6-15/h5-8,12H,10-11H2,1-4H3,(H,23,29).
What are the key properties of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide?
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide has a molecular weight of 427.51 g/mol, XLogP of 3.46, 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-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 24523212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).