4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide

C21H22FN7O2 — CID 118735834

IUPAC4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide
SMILESCc1cnc(N2CCOCC2)c(Cn2cc(/C=N/NC(=O)c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C21H22FN7O2/c1-15-10-17(20(23-11-15)28-6-8-31-9-7-28)13-29-14-19(25-27-29)12-24-26-21(30)16-2-4-18(22)5-3-16/h2-5,10-12,14H,6-9,13H2,1H3,(H,26,30)/b24-12+
InChIKeyXSUBIIJJSIMWOO-WYMPLXKRSA-N
MW423.45 g/mol
LogP1.77
Rot. Bonds6

About 4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide

4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide (PubChem CID 118735834) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide
PubChem CID118735834
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide
SMILESCc1cnc(N2CCOCC2)c(Cn2cc(/C=N/NC(=O)c3ccc(F)cc3)nn2)c1
InChIInChI=1S/C21H22FN7O2/c1-15-10-17(20(23-11-15)28-6-8-31-9-7-28)13-29-14-19(25-27-29)12-24-26-21(30)16-2-4-18(22)5-3-16/h2-5,10-12,14H,6-9,13H2,1H3,(H,26,30)/b24-12+
InChIKeyXSUBIIJJSIMWOO-WYMPLXKRSA-N
XLogP1.77
TPSA97.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide (CID 118735834) is 4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide is Cc1cnc(N2CCOCC2)c(Cn2cc(/C=N/NC(=O)c3ccc(F)cc3)nn2)c1.
What is the InChIKey of 4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide?
The InChIKey is XSUBIIJJSIMWOO-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-15-10-17(20(23-11-15)28-6-8-31-9-7-28)13-29-14-19(25-27-29)12-24-26-21(30)16-2-4-18(22)5-3-16/h2-5,10-12,14H,6-9,13H2,1H3,(H,26,30)/b24-12+.
What are the key properties of 4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide?
4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide has a molecular weight of 423.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-[1-[(5-methyl-2-morpholin-4-yl-3-pyridinyl)methyl]triazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 118735834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).