3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide

C30H27F2N3O — CID 46099473

IUPAC3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide
SMILESCc1ccc(-c2ccc(CCC(=O)NCc3cc(F)cc(F)c3)n2-c2ccc(CC#N)cc2)c(C)c1
InChIInChI=1S/C30H27F2N3O/c1-20-3-10-28(21(2)15-20)29-11-8-27(35(29)26-6-4-22(5-7-26)13-14-33)9-12-30(36)34-19-23-16-24(31)18-25(32)17-23/h3-8,10-11,15-18H,9,12-13,19H2,1-2H3,(H,34,36)
InChIKeyOSSFORKDDFKKMY-UHFFFAOYSA-N
MW483.56 g/mol
LogP6.35
Rot. Bonds8

About 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide

3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide (PubChem CID 46099473) has the molecular formula C30H27F2N3O and a molecular weight of 483.56 g/mol. Its IUPAC name is 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide
PubChem CID46099473
Molecular FormulaC30H27F2N3O
Molecular Weight483.56 g/mol
Exact Mass483.21
IUPAC Name3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide
SMILESCc1ccc(-c2ccc(CCC(=O)NCc3cc(F)cc(F)c3)n2-c2ccc(CC#N)cc2)c(C)c1
InChIInChI=1S/C30H27F2N3O/c1-20-3-10-28(21(2)15-20)29-11-8-27(35(29)26-6-4-22(5-7-26)13-14-33)9-12-30(36)34-19-23-16-24(31)18-25(32)17-23/h3-8,10-11,15-18H,9,12-13,19H2,1-2H3,(H,34,36)
InChIKeyOSSFORKDDFKKMY-UHFFFAOYSA-N
XLogP6.35
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3-methylphenyl)methyl]propanamide
CID 46099491
3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46099467
3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-cyclobutylpropanamide
CID 46099444
3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N,N-dipropylpropanamide
CID 46099484
2-[4-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]-5-(2,4-dimethylphenyl)pyrrol-1-yl]phenyl]acetonitrile
CID 46099454
N-[(3,5-difluorophenyl)methyl]-2-[(R)-(2,4-dimethylphenyl)sulfinyl]acetamide
CID 97069827
N-[(3-fluoro-5-methylphenyl)methyl]-3-[5-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanamide
CID 56602729
N-[(4-fluoro-3-methylphenyl)methyl]-3-(4-fluorophenyl)propanamide
CID 18129844
N-[(3,5-difluorophenyl)methyl]-3-[5-(3-fluorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanamide
CID 56602623
3-(4-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 16574584
2-chloro-N-[[4-(cyanomethyl)phenyl]methyl]acetamide
CID 167866083
2-[4-(2,6-dimethyl-4-oxo-1-pyridinyl)phenyl]acetonitrile
CID 79884933

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide?
The IUPAC name of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide (CID 46099473) is 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide is Cc1ccc(-c2ccc(CCC(=O)NCc3cc(F)cc(F)c3)n2-c2ccc(CC#N)cc2)c(C)c1.
What is the InChIKey of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide?
The InChIKey is OSSFORKDDFKKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O/c1-20-3-10-28(21(2)15-20)29-11-8-27(35(29)26-6-4-22(5-7-26)13-14-33)9-12-30(36)34-19-23-16-24(31)18-25(32)17-23/h3-8,10-11,15-18H,9,12-13,19H2,1-2H3,(H,34,36).
What are the key properties of 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide?
3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide has a molecular weight of 483.56 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(cyanomethyl)phenyl]-5-(2,4-dimethylphenyl)pyrrol-2-yl]-N-[(3,5-difluorophenyl)methyl]propanamide is sourced from PubChem (CID 46099473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).