2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine

C21H25F3N4O — CID 68624114

IUPAC2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine
SMILESFC(F)(F)c1ccc(N2CCc3nc(OCCCN4CCCC4)ccc3C2)nc1
InChIInChI=1S/C21H25F3N4O/c22-21(23,24)17-5-6-19(25-14-17)28-12-8-18-16(15-28)4-7-20(26-18)29-13-3-11-27-9-1-2-10-27/h4-7,14H,1-3,8-13,15H2
InChIKeyHKGLPXYJAGEBPI-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.92
Rot. Bonds6

About 2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine

2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine (PubChem CID 68624114) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine
PubChem CID68624114
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine
SMILESFC(F)(F)c1ccc(N2CCc3nc(OCCCN4CCCC4)ccc3C2)nc1
InChIInChI=1S/C21H25F3N4O/c22-21(23,24)17-5-6-19(25-14-17)28-12-8-18-16(15-28)4-7-20(26-18)29-13-3-11-27-9-1-2-10-27/h4-7,14H,1-3,8-13,15H2
InChIKeyHKGLPXYJAGEBPI-UHFFFAOYSA-N
XLogP3.92
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
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 2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine?
The IUPAC name of 2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine (CID 68624114) is 2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine?
The canonical SMILES for 2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine is FC(F)(F)c1ccc(N2CCc3nc(OCCCN4CCCC4)ccc3C2)nc1.
What is the InChIKey of 2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine?
The InChIKey is HKGLPXYJAGEBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c22-21(23,24)17-5-6-19(25-14-17)28-12-8-18-16(15-28)4-7-20(26-18)29-13-3-11-27-9-1-2-10-27/h4-7,14H,1-3,8-13,15H2.
What are the key properties of 2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine?
2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine has a molecular weight of 406.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-1-ylpropoxy)-6-[5-(trifluoromethyl)-2-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine is sourced from PubChem (CID 68624114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).