[2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone

C27H20FN5O2 — CID 122221605

IUPAC[2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cccnc1Nc1ccc(F)cc1
InChIInChI=1S/C27H20FN5O2/c28-20-11-13-21(14-12-20)30-27-24(10-5-15-29-27)26(34)25-18-33(32-31-25)17-19-6-4-9-23(16-19)35-22-7-2-1-3-8-22/h1-16,18H,17H2,(H,29,30)
InChIKeyDFGSLMMNTBRENL-UHFFFAOYSA-N
MW465.49 g/mol
LogP5.63
Rot. Bonds8

About [2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone

[2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone (PubChem CID 122221605) has the molecular formula C27H20FN5O2 and a molecular weight of 465.49 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone
PubChem CID122221605
Molecular FormulaC27H20FN5O2
Molecular Weight465.49 g/mol
Exact Mass465.16
IUPAC Name[2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone
SMILESO=C(c1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cccnc1Nc1ccc(F)cc1
InChIInChI=1S/C27H20FN5O2/c28-20-11-13-21(14-12-20)30-27-24(10-5-15-29-27)26(34)25-18-33(32-31-25)17-19-6-4-9-23(16-19)35-22-7-2-1-3-8-22/h1-16,18H,17H2,(H,29,30)
InChIKeyDFGSLMMNTBRENL-UHFFFAOYSA-N
XLogP5.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone?
The IUPAC name of [2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone (CID 122221605) is [2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone.
What is the SMILES notation for [2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone?
The canonical SMILES for [2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone is O=C(c1cn(Cc2cccc(Oc3ccccc3)c2)nn1)c1cccnc1Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone?
The InChIKey is DFGSLMMNTBRENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O2/c28-20-11-13-21(14-12-20)30-27-24(10-5-15-29-27)26(34)25-18-33(32-31-25)17-19-6-4-9-23(16-19)35-22-7-2-1-3-8-22/h1-16,18H,17H2,(H,29,30).
What are the key properties of [2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone?
[2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone has a molecular weight of 465.49 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-3-pyridinyl]-[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methanone is sourced from PubChem (CID 122221605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).