3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine

C26H21F3N4O — CID 58110743

IUPAC3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cn(C(C)c3cc(F)c(F)c(F)c3)c3ncccc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H21F3N4O/c1-15-12-32(14-31-15)23-7-6-17(11-24(23)34-3)20-13-33(26-19(20)5-4-8-30-26)16(2)18-9-21(27)25(29)22(28)10-18/h4-14,16H,1-3H3
InChIKeyWHSYHOYKWVUEGA-UHFFFAOYSA-N
MW462.48 g/mol
LogP6.23
Rot. Bonds5

About 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine (PubChem CID 58110743) 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-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine
PubChem CID58110743
Molecular FormulaC26H21F3N4O
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine
SMILESCOc1cc(-c2cn(C(C)c3cc(F)c(F)c(F)c3)c3ncccc23)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H21F3N4O/c1-15-12-32(14-31-15)23-7-6-17(11-24(23)34-3)20-13-33(26-19(20)5-4-8-30-26)16(2)18-9-21(27)25(29)22(28)10-18/h4-14,16H,1-3H3
InChIKeyWHSYHOYKWVUEGA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 42635283
5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 42635106
5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 42634396
5-(4-fluorophenyl)-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
CID 25224796
5-chloro-7-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine
CID 58110853
5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
CID 58110805
5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(2,4,6-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 42634927
5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methyl-N-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-amine
CID 66855626
8-[1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidine
CID 42633863
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271003
[2-(4-fluorophenyl)phenyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
CID 166069593
1-(4-fluorophenyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-propan-2-yl-1,2,4-triazole
CID 67606398

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine (CID 58110743) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine is COc1cc(-c2cn(C(C)c3cc(F)c(F)c(F)c3)c3ncccc23)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine?
The InChIKey is WHSYHOYKWVUEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O/c1-15-12-32(14-31-15)23-7-6-17(11-24(23)34-3)20-13-33(26-19(20)5-4-8-30-26)16(2)18-9-21(27)25(29)22(28)10-18/h4-14,16H,1-3H3.
What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine?
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-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-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58110743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).