3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile

C21H18FN3 — CID 3554169

IUPAC3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCc1ccnc(-n2c(C)cc(C=C(C#N)c3ccccc3F)c2C)c1
InChIInChI=1S/C21H18FN3/c1-14-8-9-24-21(10-14)25-15(2)11-17(16(25)3)12-18(13-23)19-6-4-5-7-20(19)22/h4-12H,1-3H3
InChIKeyJNKZLIGISYNISO-UHFFFAOYSA-N
MW331.39 g/mol
LogP5.00
Rot. Bonds3

About 3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile

3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3554169) has the molecular formula C21H18FN3 and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3554169
Molecular FormulaC21H18FN3
Molecular Weight331.39 g/mol
Exact Mass331.15
IUPAC Name3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCc1ccnc(-n2c(C)cc(C=C(C#N)c3ccccc3F)c2C)c1
InChIInChI=1S/C21H18FN3/c1-14-8-9-24-21(10-14)25-15(2)11-17(16(25)3)12-18(13-23)19-6-4-5-7-20(19)22/h4-12H,1-3H3
InChIKeyJNKZLIGISYNISO-UHFFFAOYSA-N
XLogP5.00
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.39
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3525897
4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid
CID 4043017
(Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6051417
2-(2-fluorophenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 3532033
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
2-(2-chlorophenyl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4283350
2-(2-chlorophenyl)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 4651006
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
2-(2-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 5030808
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone
CID 23008617

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 3554169) is 3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile is Cc1ccnc(-n2c(C)cc(C=C(C#N)c3ccccc3F)c2C)c1.
What is the InChIKey of 3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is JNKZLIGISYNISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3/c1-14-8-9-24-21(10-14)25-15(2)11-17(16(25)3)12-18(13-23)19-6-4-5-7-20(19)22/h4-12H,1-3H3.
What are the key properties of 3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile?
3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 331.39 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3554169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).