3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine

C18H24F2N4O — CID 175058042

IUPAC3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine
SMILESCOc1cc(-n2c(C)ccc2C)ncc1N1CCNC(CC(F)F)C1
InChIInChI=1S/C18H24F2N4O/c1-12-4-5-13(2)24(12)18-9-16(25-3)15(10-22-18)23-7-6-21-14(11-23)8-17(19)20/h4-5,9-10,14,17,21H,6-8,11H2,1-3H3
InChIKeyFEFWAXPWGBITLI-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.93
Rot. Bonds5

About 3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine

3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine (PubChem CID 175058042) has the molecular formula C18H24F2N4O and a molecular weight of 350.41 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine
PubChem CID175058042
Molecular FormulaC18H24F2N4O
Molecular Weight350.41 g/mol
Exact Mass350.19
IUPAC Name3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine
SMILESCOc1cc(-n2c(C)ccc2C)ncc1N1CCNC(CC(F)F)C1
InChIInChI=1S/C18H24F2N4O/c1-12-4-5-13(2)24(12)18-9-16(25-3)15(10-22-18)23-7-6-21-14(11-23)8-17(19)20/h4-5,9-10,14,17,21H,6-8,11H2,1-3H3
InChIKeyFEFWAXPWGBITLI-UHFFFAOYSA-N
XLogP2.93
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine?
The IUPAC name of 3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine (CID 175058042) is 3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine?
The canonical SMILES for 3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine is COc1cc(-n2c(C)ccc2C)ncc1N1CCNC(CC(F)F)C1.
What is the InChIKey of 3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine?
The InChIKey is FEFWAXPWGBITLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O/c1-12-4-5-13(2)24(12)18-9-16(25-3)15(10-22-18)23-7-6-21-14(11-23)8-17(19)20/h4-5,9-10,14,17,21H,6-8,11H2,1-3H3.
What are the key properties of 3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine?
3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine has a molecular weight of 350.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine is sourced from PubChem (CID 175058042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).