4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile

C21H18F2N4O — CID 122539735

IUPAC4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile
SMILESCN(CCOCc1cncc(F)c1)c1cnc(C#N)cc1-c1ccc(F)cc1
InChIInChI=1S/C21H18F2N4O/c1-27(6-7-28-14-15-8-18(23)12-25-11-15)21-13-26-19(10-24)9-20(21)16-2-4-17(22)5-3-16/h2-5,8-9,11-13H,6-7,14H2,1H3
InChIKeyNUKDAJWATNOSIX-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.95
Rot. Bonds7

About 4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile

4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile (PubChem CID 122539735) has the molecular formula C21H18F2N4O and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile
PubChem CID122539735
Molecular FormulaC21H18F2N4O
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile
SMILESCN(CCOCc1cncc(F)c1)c1cnc(C#N)cc1-c1ccc(F)cc1
InChIInChI=1S/C21H18F2N4O/c1-27(6-7-28-14-15-8-18(23)12-25-11-15)21-13-26-19(10-24)9-20(21)16-2-4-17(22)5-3-16/h2-5,8-9,11-13H,6-7,14H2,1H3
InChIKeyNUKDAJWATNOSIX-UHFFFAOYSA-N
XLogP3.95
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.95
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 4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile (CID 122539735) is 4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile is CN(CCOCc1cncc(F)c1)c1cnc(C#N)cc1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile?
The InChIKey is NUKDAJWATNOSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O/c1-27(6-7-28-14-15-8-18(23)12-25-11-15)21-13-26-19(10-24)9-20(21)16-2-4-17(22)5-3-16/h2-5,8-9,11-13H,6-7,14H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile?
4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile has a molecular weight of 380.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-[2-[(5-fluoro-3-pyridinyl)methoxy]ethyl-methylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 122539735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).