2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

C22H18F2N6O — CID 90681007

IUPAC2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cccnc1Nc1ccc(F)cc1
InChIInChI=1S/C22H18F2N6O/c23-16-5-3-15(4-6-16)13-30-14-19(28-29-30)12-26-22(31)20-2-1-11-25-21(20)27-18-9-7-17(24)8-10-18/h1-11,14H,12-13H2,(H,25,27)(H,26,31)
InChIKeyIPURJDIXIKDDMX-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.67
Rot. Bonds7

About 2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 90681007) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
PubChem CID90681007
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cccnc1Nc1ccc(F)cc1
InChIInChI=1S/C22H18F2N6O/c23-16-5-3-15(4-6-16)13-30-14-19(28-29-30)12-26-22(31)20-2-1-11-25-21(20)27-18-9-7-17(24)8-10-18/h1-11,14H,12-13H2,(H,25,27)(H,26,31)
InChIKeyIPURJDIXIKDDMX-UHFFFAOYSA-N
XLogP3.67
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (CID 90681007) is 2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is O=C(NCc1cn(Cc2ccc(F)cc2)nn1)c1cccnc1Nc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The InChIKey is IPURJDIXIKDDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O/c23-16-5-3-15(4-6-16)13-30-14-19(28-29-30)12-26-22(31)20-2-1-11-25-21(20)27-18-9-7-17(24)8-10-18/h1-11,14H,12-13H2,(H,25,27)(H,26,31).
What are the key properties of 2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 420.42 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 90681007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).