6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

C21H27F3N4O — CID 46880970

IUPAC6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(CC2CNCC2OCCNCC(F)(F)c2cccc(F)c2)c1
InChIInChI=1S/C21H27F3N4O/c1-14-7-18(28-20(25)8-14)9-15-11-27-12-19(15)29-6-5-26-13-21(23,24)16-3-2-4-17(22)10-16/h2-4,7-8,10,15,19,26-27H,5-6,9,11-13H2,1H3,(H2,25,28)
InChIKeyIRAITVAESBBILD-UHFFFAOYSA-N
MW408.47 g/mol
LogP2.64
Rot. Bonds9

About 6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (PubChem CID 46880970) has the molecular formula C21H27F3N4O and a molecular weight of 408.47 g/mol. Its IUPAC name is 6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
PubChem CID46880970
Molecular FormulaC21H27F3N4O
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(CC2CNCC2OCCNCC(F)(F)c2cccc(F)c2)c1
InChIInChI=1S/C21H27F3N4O/c1-14-7-18(28-20(25)8-14)9-15-11-27-12-19(15)29-6-5-26-13-21(23,24)16-3-2-4-17(22)10-16/h2-4,7-8,10,15,19,26-27H,5-6,9,11-13H2,1H3,(H2,25,28)
InChIKeyIRAITVAESBBILD-UHFFFAOYSA-N
XLogP2.64
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.64
H-Bond Donors ≤ 53
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 6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (CID 46880970) is 6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is Cc1cc(N)nc(CC2CNCC2OCCNCC(F)(F)c2cccc(F)c2)c1.
What is the InChIKey of 6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The InChIKey is IRAITVAESBBILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O/c1-14-7-18(28-20(25)8-14)9-15-11-27-12-19(15)29-6-5-26-13-21(23,24)16-3-2-4-17(22)10-16/h2-4,7-8,10,15,19,26-27H,5-6,9,11-13H2,1H3,(H2,25,28).
What are the key properties of 6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine has a molecular weight of 408.47 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-[[2,2-difluoro-2-(3-fluorophenyl)ethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 46880970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).