(Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile

C20H16FN3 — CID 1252409

IUPAC(Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2cccc(F)c2)c(C)n1-c1cccnc1
InChIInChI=1S/C20H16FN3/c1-14-9-17(15(2)24(14)20-7-4-8-23-13-20)10-18(12-22)16-5-3-6-19(21)11-16/h3-11,13H,1-2H3/b18-10+
InChIKeySHQIVXLHSPWONZ-VCHYOVAHSA-N
MW317.37 g/mol
LogP4.69
Rot. Bonds3

About (Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile

(Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 1252409) has the molecular formula C20H16FN3 and a molecular weight of 317.37 g/mol. Its IUPAC name is (Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID1252409
Molecular FormulaC20H16FN3
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC Name(Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)c2cccc(F)c2)c(C)n1-c1cccnc1
InChIInChI=1S/C20H16FN3/c1-14-9-17(15(2)24(14)20-7-4-8-23-13-20)10-18(12-22)16-5-3-6-19(21)11-16/h3-11,13H,1-2H3/b18-10+
InChIKeySHQIVXLHSPWONZ-VCHYOVAHSA-N
XLogP4.69
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile (CID 1252409) is (Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)c2cccc(F)c2)c(C)n1-c1cccnc1.
What is the InChIKey of (Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is SHQIVXLHSPWONZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H16FN3/c1-14-9-17(15(2)24(14)20-7-4-8-23-13-20)10-18(12-22)16-5-3-6-19(21)11-16/h3-11,13H,1-2H3/b18-10+.
What are the key properties of (Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile?
(Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 317.37 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 1252409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).