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

C27H23F3N4O — CID 58110830

IUPAC3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyrrolo[2,3-b]pyridine
SMILESCCC(c1cc(F)c(F)c(F)c1)n1cc(-c2ccc(-n3cnc(C)c3)c(OC)c2)c2cccnc21
InChIInChI=1S/C27H23F3N4O/c1-4-23(18-10-21(28)26(30)22(29)11-18)34-14-20(19-6-5-9-31-27(19)34)17-7-8-24(25(12-17)35-3)33-13-16(2)32-15-33/h5-15,23H,4H2,1-3H3
InChIKeyVQKQNUOGTPBUIH-UHFFFAOYSA-N
MW476.50 g/mol
LogP6.62
Rot. Bonds6

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

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyrrolo[2,3-b]pyridine (PubChem CID 58110830) has the molecular formula C27H23F3N4O and a molecular weight of 476.50 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyrrolo[2,3-b]pyridine
PubChem CID58110830
Molecular FormulaC27H23F3N4O
Molecular Weight476.50 g/mol
Exact Mass476.18
IUPAC Name3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyrrolo[2,3-b]pyridine
SMILESCCC(c1cc(F)c(F)c(F)c1)n1cc(-c2ccc(-n3cnc(C)c3)c(OC)c2)c2cccnc21
InChIInChI=1S/C27H23F3N4O/c1-4-23(18-10-21(28)26(30)22(29)11-18)34-14-20(19-6-5-9-31-27(19)34)17-7-8-24(25(12-17)35-3)33-13-16(2)32-15-33/h5-15,23H,4H2,1-3H3
InChIKeyVQKQNUOGTPBUIH-UHFFFAOYSA-N
XLogP6.62
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 56.62
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyrrolo[2,3-b]pyridine (CID 58110830) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]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)propyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyrrolo[2,3-b]pyridine is CCC(c1cc(F)c(F)c(F)c1)n1cc(-c2ccc(-n3cnc(C)c3)c(OC)c2)c2cccnc21.
What is the InChIKey of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyrrolo[2,3-b]pyridine?
The InChIKey is VQKQNUOGTPBUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O/c1-4-23(18-10-21(28)26(30)22(29)11-18)34-14-20(19-6-5-9-31-27(19)34)17-7-8-24(25(12-17)35-3)33-13-16(2)32-15-33/h5-15,23H,4H2,1-3H3.
What are the key properties of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyrrolo[2,3-b]pyridine?
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyrrolo[2,3-b]pyridine has a molecular weight of 476.50 g/mol, XLogP of 6.62, 6 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)propyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58110830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).