N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide

C24H23FN6O3 — CID 90681009

IUPACN-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide
SMILESCOc1cc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(F)cc3)nn2)cc(OC)c1
InChIInChI=1S/C24H23FN6O3/c1-33-20-10-16(11-21(12-20)34-2)14-31-15-19(29-30-31)13-27-24(32)22-4-3-9-26-23(22)28-18-7-5-17(25)6-8-18/h3-12,15H,13-14H2,1-2H3,(H,26,28)(H,27,32)
InChIKeyXXXNUDKYUQDTMY-UHFFFAOYSA-N
MW462.49 g/mol
LogP3.55
Rot. Bonds9

About N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide

N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide (PubChem CID 90681009) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide
PubChem CID90681009
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC NameN-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide
SMILESCOc1cc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(F)cc3)nn2)cc(OC)c1
InChIInChI=1S/C24H23FN6O3/c1-33-20-10-16(11-21(12-20)34-2)14-31-15-19(29-30-31)13-27-24(32)22-4-3-9-26-23(22)28-18-7-5-17(25)6-8-18/h3-12,15H,13-14H2,1-2H3,(H,26,28)(H,27,32)
InChIKeyXXXNUDKYUQDTMY-UHFFFAOYSA-N
XLogP3.55
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide?
The IUPAC name of N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide (CID 90681009) is N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide?
The canonical SMILES for N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide is COc1cc(Cn2cc(CNC(=O)c3cccnc3Nc3ccc(F)cc3)nn2)cc(OC)c1.
What is the InChIKey of N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide?
The InChIKey is XXXNUDKYUQDTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-33-20-10-16(11-21(12-20)34-2)14-31-15-19(29-30-31)13-27-24(32)22-4-3-9-26-23(22)28-18-7-5-17(25)6-8-18/h3-12,15H,13-14H2,1-2H3,(H,26,28)(H,27,32).
What are the key properties of N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide?
N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide has a molecular weight of 462.49 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-2-(4-fluoroanilino)pyridine-3-carboxamide is sourced from PubChem (CID 90681009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).