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

C22H18FN7O — CID 9462365

IUPACN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3)n2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C22H18FN7O/c1-14-15(2)30(18-10-6-9-17(23)11-18)22(19(14)12-24)25-20(31)13-29-27-21(26-28-29)16-7-4-3-5-8-16/h3-11H,13H2,1-2H3,(H,25,31)
InChIKeyJBPCGLVMJWAAEH-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.40
Rot. Bonds5

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

N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide (PubChem CID 9462365) has the molecular formula C22H18FN7O and a molecular weight of 415.43 g/mol. Its IUPAC name is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
PubChem CID9462365
Molecular FormulaC22H18FN7O
Molecular Weight415.43 g/mol
Exact Mass415.16
IUPAC NameN-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3)n2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C22H18FN7O/c1-14-15(2)30(18-10-6-9-17(23)11-18)22(19(14)12-24)25-20(31)13-29-27-21(26-28-29)16-7-4-3-5-8-16/h3-11H,13H2,1-2H3,(H,25,31)
InChIKeyJBPCGLVMJWAAEH-UHFFFAOYSA-N
XLogP3.40
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide?
The IUPAC name of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide (CID 9462365) is N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide?
The canonical SMILES for N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide is Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3)n2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide?
The InChIKey is JBPCGLVMJWAAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O/c1-14-15(2)30(18-10-6-9-17(23)11-18)22(19(14)12-24)25-20(31)13-29-27-21(26-28-29)16-7-4-3-5-8-16/h3-11H,13H2,1-2H3,(H,25,31).
What are the key properties of N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide?
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide has a molecular weight of 415.43 g/mol, XLogP of 3.40, 5 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-(5-phenyltetrazol-2-yl)acetamide is sourced from PubChem (CID 9462365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).