1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline

C28H18FN5 — CID 141114452

IUPAC1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline
SMILESCc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(-n2cccc2)c(F)c1
InChIInChI=1S/C28H18FN5/c1-19-32-26-18-31-25-10-8-20(6-7-21-5-4-12-30-17-21)15-23(25)28(26)34(19)22-9-11-27(24(29)16-22)33-13-2-3-14-33/h2-5,8-18H,1H3
InChIKeyGBMMQMRHAXLZFZ-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.61
Rot. Bonds2

About 1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline

1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline (PubChem CID 141114452) has the molecular formula C28H18FN5 and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline
PubChem CID141114452
Molecular FormulaC28H18FN5
Molecular Weight443.49 g/mol
Exact Mass443.15
IUPAC Name1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline
SMILESCc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(-n2cccc2)c(F)c1
InChIInChI=1S/C28H18FN5/c1-19-32-26-18-31-25-10-8-20(6-7-21-5-4-12-30-17-21)15-23(25)28(26)34(19)22-9-11-27(24(29)16-22)33-13-2-3-14-33/h2-5,8-18H,1H3
InChIKeyGBMMQMRHAXLZFZ-UHFFFAOYSA-N
XLogP5.61
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline?
The IUPAC name of 1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline (CID 141114452) is 1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline.
What is the SMILES notation for 1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline?
The canonical SMILES for 1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline is Cc1nc2cnc3ccc(C#Cc4cccnc4)cc3c2n1-c1ccc(-n2cccc2)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline?
The InChIKey is GBMMQMRHAXLZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18FN5/c1-19-32-26-18-31-25-10-8-20(6-7-21-5-4-12-30-17-21)15-23(25)28(26)34(19)22-9-11-27(24(29)16-22)33-13-2-3-14-33/h2-5,8-18H,1H3.
What are the key properties of 1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline?
1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline has a molecular weight of 443.49 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyrrol-1-ylphenyl)-2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinoline is sourced from PubChem (CID 141114452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).