N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine

C25H31FN4O — CID 16677833

IUPACN-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine
SMILESCc1cc(CN(CCN2CCOCC2)Cc2cccnc2)c(C)n1-c1ccccc1F
InChIInChI=1S/C25H31FN4O/c1-20-16-23(21(2)30(20)25-8-4-3-7-24(25)26)19-29(18-22-6-5-9-27-17-22)11-10-28-12-14-31-15-13-28/h3-9,16-17H,10-15,18-19H2,1-2H3
InChIKeyHLQXNYIDDJPBLU-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.96
Rot. Bonds8

About N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine

N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine (PubChem CID 16677833) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine
PubChem CID16677833
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC NameN-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine
SMILESCc1cc(CN(CCN2CCOCC2)Cc2cccnc2)c(C)n1-c1ccccc1F
InChIInChI=1S/C25H31FN4O/c1-20-16-23(21(2)30(20)25-8-4-3-7-24(25)26)19-29(18-22-6-5-9-27-17-22)11-10-28-12-14-31-15-13-28/h3-9,16-17H,10-15,18-19H2,1-2H3
InChIKeyHLQXNYIDDJPBLU-UHFFFAOYSA-N
XLogP3.96
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
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 N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine?
The IUPAC name of N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine (CID 16677833) is N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine is Cc1cc(CN(CCN2CCOCC2)Cc2cccnc2)c(C)n1-c1ccccc1F.
What is the InChIKey of N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine?
The InChIKey is HLQXNYIDDJPBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-20-16-23(21(2)30(20)25-8-4-3-7-24(25)26)19-29(18-22-6-5-9-27-17-22)11-10-28-12-14-31-15-13-28/h3-9,16-17H,10-15,18-19H2,1-2H3.
What are the key properties of N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine?
N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine has a molecular weight of 422.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 16677833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).