2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

C28H24FN5O4S — CID 66574857

IUPAC2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C28H24FN5O4S/c1-38-25-16-23(39(2,36)37)12-13-24(25)31-28-32-26-14-7-20(17-34(26)33-28)19-5-10-22(11-6-19)30-27(35)15-18-3-8-21(29)9-4-18/h3-14,16-17H,15H2,1-2H3,(H,30,35)(H,31,33)
InChIKeyKRKFZQHOFUYKPJ-UHFFFAOYSA-N
MW545.60 g/mol
LogP4.87
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (PubChem CID 66574857) has the molecular formula C28H24FN5O4S and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
PubChem CID66574857
Molecular FormulaC28H24FN5O4S
Molecular Weight545.60 g/mol
Exact Mass545.15
IUPAC Name2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C28H24FN5O4S/c1-38-25-16-23(39(2,36)37)12-13-24(25)31-28-32-26-14-7-20(17-34(26)33-28)19-5-10-22(11-6-19)30-27(35)15-18-3-8-21(29)9-4-18/h3-14,16-17H,15H2,1-2H3,(H,30,35)(H,31,33)
InChIKeyKRKFZQHOFUYKPJ-UHFFFAOYSA-N
XLogP4.87
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Empesertib
CID 71599640
US9555022, Example 02.11
CID 54769271
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-methoxy-phenyl)-amine
CID 57502381
2,6-difluoro-N-[3-[3-[2-[2-methoxy-4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 11527479
N-[4-[2-(2-methoxyanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-phenylacetamide
CID 53234587
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 66574713
US9663510, Example comparitive example 4
CID 117749351
(2S)-2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]propanamide
CID 124672819
US9555022, Example 02.08
CID 54769275
US9555022, Example 02.14
CID 54769499
US9555022, Example 02.21
CID 54769717
US9555022, Example 02.22
CID 54769718

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (CID 66574857) is 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
The InChIKey is KRKFZQHOFUYKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4S/c1-38-25-16-23(39(2,36)37)12-13-24(25)31-28-32-26-14-7-20(17-34(26)33-28)19-5-10-22(11-6-19)30-27(35)15-18-3-8-21(29)9-4-18/h3-14,16-17H,15H2,1-2H3,(H,30,35)(H,31,33).
What are the key properties of 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?
2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide has a molecular weight of 545.60 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-[2-(2-methoxy-4-methylsulfonylanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is sourced from PubChem (CID 66574857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).