2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine

C21H16F4N2O — CID 57453699

IUPAC2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine
SMILESFc1ccccc1-c1cc2c([nH]1)C=CN(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C21H16F4N2O/c22-18-4-2-1-3-17(18)20-11-15-13-27(10-9-19(15)26-20)12-14-5-7-16(8-6-14)28-21(23,24)25/h1-11,26H,12-13H2
InChIKeyOFYVLLJUPISLKC-UHFFFAOYSA-N
MW388.36 g/mol
LogP5.71
Rot. Bonds4

About 2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine

2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine (PubChem CID 57453699) has the molecular formula C21H16F4N2O and a molecular weight of 388.36 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine
PubChem CID57453699
Molecular FormulaC21H16F4N2O
Molecular Weight388.36 g/mol
Exact Mass388.12
IUPAC Name2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine
SMILESFc1ccccc1-c1cc2c([nH]1)C=CN(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C21H16F4N2O/c22-18-4-2-1-3-17(18)20-11-15-13-27(10-9-19(15)26-20)12-14-5-7-16(8-6-14)28-21(23,24)25/h1-11,26H,12-13H2
InChIKeyOFYVLLJUPISLKC-UHFFFAOYSA-N
XLogP5.71
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.36
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine?
The IUPAC name of 2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine (CID 57453699) is 2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine is Fc1ccccc1-c1cc2c([nH]1)C=CN(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine?
The InChIKey is OFYVLLJUPISLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O/c22-18-4-2-1-3-17(18)20-11-15-13-27(10-9-19(15)26-20)12-14-5-7-16(8-6-14)28-21(23,24)25/h1-11,26H,12-13H2.
What are the key properties of 2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine?
2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine has a molecular weight of 388.36 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-dihydropyrrolo[3,2-c]pyridine is sourced from PubChem (CID 57453699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).