4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine

C19H18ClF3N4O — CID 59198249

IUPAC4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine
SMILESOn1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c2c(C(F)(F)F)cnc1-2
InChIInChI=1S/C19H18ClF3N4O/c20-14-3-1-13(2-4-14)12-25-7-9-26(10-8-25)16-5-6-27(28)18-17(16)15(11-24-18)19(21,22)23/h1-6,11,28H,7-10,12H2
InChIKeyGUDKLAXIASAPGK-UHFFFAOYSA-N
MW410.83 g/mol
LogP4.22
Rot. Bonds3

About 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine (PubChem CID 59198249) has the molecular formula C19H18ClF3N4O and a molecular weight of 410.83 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine
PubChem CID59198249
Molecular FormulaC19H18ClF3N4O
Molecular Weight410.83 g/mol
Exact Mass410.11
IUPAC Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine
SMILESOn1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c2c(C(F)(F)F)cnc1-2
InChIInChI=1S/C19H18ClF3N4O/c20-14-3-1-13(2-4-14)12-25-7-9-26(10-8-25)16-5-6-27(28)18-17(16)15(11-24-18)19(21,22)23/h1-6,11,28H,7-10,12H2
InChIKeyGUDKLAXIASAPGK-UHFFFAOYSA-N
XLogP4.22
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine (CID 59198249) is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine is On1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c2c(C(F)(F)F)cnc1-2.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
The InChIKey is GUDKLAXIASAPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N4O/c20-14-3-1-13(2-4-14)12-25-7-9-26(10-8-25)16-5-6-27(28)18-17(16)15(11-24-18)19(21,22)23/h1-6,11,28H,7-10,12H2.
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine?
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine has a molecular weight of 410.83 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-7-hydroxy-3-(trifluoromethyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59198249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).