2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine

C33H25F5N4O — CID 59130484

IUPAC2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
SMILESFc1cccc(-c2nc3ccn(Cc4ccc(-c5ccc(OCCCn6cccc6)cc5C(F)(F)F)cc4)cc-3n2)c1F
InChIInChI=1S/C33H25F5N4O/c34-28-6-3-5-26(31(28)35)32-39-29-13-17-42(21-30(29)40-32)20-22-7-9-23(10-8-22)25-12-11-24(19-27(25)33(36,37)38)43-18-4-16-41-14-1-2-15-41/h1-3,5-15,17,19,21H,4,16,18,20H2
InChIKeyQZUXKOMJMVHDDB-UHFFFAOYSA-N
MW588.58 g/mol
LogP8.33
Rot. Bonds9

About 2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine

2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine (PubChem CID 59130484) has the molecular formula C33H25F5N4O and a molecular weight of 588.58 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
PubChem CID59130484
Molecular FormulaC33H25F5N4O
Molecular Weight588.58 g/mol
Exact Mass588.19
IUPAC Name2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
SMILESFc1cccc(-c2nc3ccn(Cc4ccc(-c5ccc(OCCCn6cccc6)cc5C(F)(F)F)cc4)cc-3n2)c1F
InChIInChI=1S/C33H25F5N4O/c34-28-6-3-5-26(31(28)35)32-39-29-13-17-42(21-30(29)40-32)20-22-7-9-23(10-8-22)25-12-11-24(19-27(25)33(36,37)38)43-18-4-16-41-14-1-2-15-41/h1-3,5-15,17,19,21H,4,16,18,20H2
InChIKeyQZUXKOMJMVHDDB-UHFFFAOYSA-N
XLogP8.33
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine?
The IUPAC name of 2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine (CID 59130484) is 2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine.
What is the SMILES notation for 2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine?
The canonical SMILES for 2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine is Fc1cccc(-c2nc3ccn(Cc4ccc(-c5ccc(OCCCn6cccc6)cc5C(F)(F)F)cc4)cc-3n2)c1F.
What is the InChIKey of 2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine?
The InChIKey is QZUXKOMJMVHDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F5N4O/c34-28-6-3-5-26(31(28)35)32-39-29-13-17-42(21-30(29)40-32)20-22-7-9-23(10-8-22)25-12-11-24(19-27(25)33(36,37)38)43-18-4-16-41-14-1-2-15-41/h1-3,5-15,17,19,21H,4,16,18,20H2.
What are the key properties of 2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine?
2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine has a molecular weight of 588.58 g/mol, XLogP of 8.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-5-[[4-[4-(3-pyrrol-1-ylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 59130484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).