4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C24H22FN7O3 — CID 166375599

IUPAC4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)NCc3cccc(-c4n[nH]c(C)n4)c3)cc2F)ccn1
InChIInChI=1S/C24H22FN7O3/c1-14-29-22(32-31-14)16-5-3-4-15(10-16)13-28-24(34)30-17-6-7-21(19(25)11-17)35-18-8-9-27-20(12-18)23(33)26-2/h3-12H,13H2,1-2H3,(H,26,33)(H2,28,30,34)(H,29,31,32)
InChIKeyYLJUGRAVVLFRKQ-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.79
Rot. Bonds7

About 4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 166375599) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID166375599
Molecular FormulaC24H22FN7O3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC Name4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)NCc3cccc(-c4n[nH]c(C)n4)c3)cc2F)ccn1
InChIInChI=1S/C24H22FN7O3/c1-14-29-22(32-31-14)16-5-3-4-15(10-16)13-28-24(34)30-17-6-7-21(19(25)11-17)35-18-8-9-27-20(12-18)23(33)26-2/h3-12H,13H2,1-2H3,(H,26,33)(H2,28,30,34)(H,29,31,32)
InChIKeyYLJUGRAVVLFRKQ-UHFFFAOYSA-N
XLogP3.79
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 166375599) is 4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)NCc3cccc(-c4n[nH]c(C)n4)c3)cc2F)ccn1.
What is the InChIKey of 4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is YLJUGRAVVLFRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-14-29-22(32-31-14)16-5-3-4-15(10-16)13-28-24(34)30-17-6-7-21(19(25)11-17)35-18-8-9-27-20(12-18)23(33)26-2/h3-12H,13H2,1-2H3,(H,26,33)(H2,28,30,34)(H,29,31,32).
What are the key properties of 4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 475.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methylcarbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 166375599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).