2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol

C39H28Cl2F3N9O5 — CID 158873879

IUPAC2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
SMILESNC(=O)COc1cccc(Nc2nc3ccc(-c4cc(O)ccc4Cl)cn3n2)c1.Oc1ccc(Cl)c(-c2ccc3nc(Nc4ccc(OC(F)(F)F)cc4)nn3c2)c1
InChIInChI=1S/C20H16ClN5O3.C19H12ClF3N4O2/c21-17-6-5-14(27)9-16(17)12-4-7-19-24-20(25-26(19)10-12)23-13-2-1-3-15(8-13)29-11-18(22)28;20-16-7-4-13(28)9-15(16)11-1-8-17-25-18(26-27(17)10-11)24-12-2-5-14(6-3-12)29-19(21,22)23/h1-10,27H,11H2,(H2,22,28)(H,23,25);1-10,28H,(H,24,26)
InChIKeyJCELZDNSJPZTBY-UHFFFAOYSA-N
MW830.61 g/mol
LogP8.76
Rot. Bonds10

About 2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol

2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol (PubChem CID 158873879) has the molecular formula C39H28Cl2F3N9O5 and a molecular weight of 830.61 g/mol. Its IUPAC name is 2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol.

Molecular Properties

Compound Name2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
PubChem CID158873879
Molecular FormulaC39H28Cl2F3N9O5
Molecular Weight830.61 g/mol
Exact Mass829.15
IUPAC Name2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
SMILESNC(=O)COc1cccc(Nc2nc3ccc(-c4cc(O)ccc4Cl)cn3n2)c1.Oc1ccc(Cl)c(-c2ccc3nc(Nc4ccc(OC(F)(F)F)cc4)nn3c2)c1
InChIInChI=1S/C20H16ClN5O3.C19H12ClF3N4O2/c21-17-6-5-14(27)9-16(17)12-4-7-19-24-20(25-26(19)10-12)23-13-2-1-3-15(8-13)29-11-18(22)28;20-16-7-4-13(28)9-15(16)11-1-8-17-25-18(26-27(17)10-11)24-12-2-5-14(6-3-12)29-19(21,22)23/h1-10,27H,11H2,(H2,22,28)(H,23,25);1-10,28H,(H,24,26)
InChIKeyJCELZDNSJPZTBY-UHFFFAOYSA-N
XLogP8.76
TPSA186.45 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.61
LogP ≤ 58.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
The IUPAC name of 2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol (CID 158873879) is 2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol.
What is the SMILES notation for 2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
The canonical SMILES for 2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol is NC(=O)COc1cccc(Nc2nc3ccc(-c4cc(O)ccc4Cl)cn3n2)c1.Oc1ccc(Cl)c(-c2ccc3nc(Nc4ccc(OC(F)(F)F)cc4)nn3c2)c1.
What is the InChIKey of 2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
The InChIKey is JCELZDNSJPZTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3.C19H12ClF3N4O2/c21-17-6-5-14(27)9-16(17)12-4-7-19-24-20(25-26(19)10-12)23-13-2-1-3-15(8-13)29-11-18(22)28;20-16-7-4-13(28)9-15(16)11-1-8-17-25-18(26-27(17)10-11)24-12-2-5-14(6-3-12)29-19(21,22)23/h1-10,27H,11H2,(H2,22,28)(H,23,25);1-10,28H,(H,24,26).
What are the key properties of 2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol has a molecular weight of 830.61 g/mol, XLogP of 8.76, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-(2-chloro-5-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenoxy]acetamide;4-chloro-3-[2-[4-(trifluoromethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol is sourced from PubChem (CID 158873879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).