3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine

C26H21F3N4O — CID 42633316

IUPAC3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cn(C(C)c3c(F)cc(F)cc3F)c3ncccc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H21F3N4O/c1-15-12-32(14-31-15)23-7-6-17(9-24(23)34-3)20-13-33(26-19(20)5-4-8-30-26)16(2)25-21(28)10-18(27)11-22(25)29/h4-14,16H,1-3H3
InChIKeyQNGXYPIIIBYDEG-UHFFFAOYSA-N
MW462.48 g/mol
LogP6.23
Rot. Bonds5

About 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine (PubChem CID 42633316) has the molecular formula C26H21F3N4O and a molecular weight of 462.48 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine
PubChem CID42633316
Molecular FormulaC26H21F3N4O
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cn(C(C)c3c(F)cc(F)cc3F)c3ncccc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H21F3N4O/c1-15-12-32(14-31-15)23-7-6-17(9-24(23)34-3)20-13-33(26-19(20)5-4-8-30-26)16(2)25-21(28)10-18(27)11-22(25)29/h4-14,16H,1-3H3
InChIKeyQNGXYPIIIBYDEG-UHFFFAOYSA-N
XLogP6.23
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine (CID 42633316) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine is COc1cc(-c2cn(C(C)c3c(F)cc(F)cc3F)c3ncccc23)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine?
The InChIKey is QNGXYPIIIBYDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O/c1-15-12-32(14-31-15)23-7-6-17(9-24(23)34-3)20-13-33(26-19(20)5-4-8-30-26)16(2)25-21(28)10-18(27)11-22(25)29/h4-14,16H,1-3H3.
What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine?
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine has a molecular weight of 462.48 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 42633316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).