4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide

C31H23F7N6O3 — CID 89157127

IUPAC4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(Cc1ccc(F)cc1)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)NCC(F)(F)F)c(OCC(F)(F)F)c4)nn3c2)cc1
InChIInChI=1S/C31H23F7N6O3/c32-21-6-1-18(2-7-21)13-27(45)40-22-8-3-19(4-9-22)20-5-12-26-42-29(43-44(26)15-20)41-23-10-11-24(28(46)39-16-30(33,34)35)25(14-23)47-17-31(36,37)38/h1-12,14-15H,13,16-17H2,(H,39,46)(H,40,45)(H,41,43)
InChIKeyVSQDRQSVORVIMS-UHFFFAOYSA-N
MW660.55 g/mol
LogP6.69
Rot. Bonds10

About 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide

4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 89157127) has the molecular formula C31H23F7N6O3 and a molecular weight of 660.55 g/mol. Its IUPAC name is 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID89157127
Molecular FormulaC31H23F7N6O3
Molecular Weight660.55 g/mol
Exact Mass660.17
IUPAC Name4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(Cc1ccc(F)cc1)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)NCC(F)(F)F)c(OCC(F)(F)F)c4)nn3c2)cc1
InChIInChI=1S/C31H23F7N6O3/c32-21-6-1-18(2-7-21)13-27(45)40-22-8-3-19(4-9-22)20-5-12-26-42-29(43-44(26)15-20)41-23-10-11-24(28(46)39-16-30(33,34)35)25(14-23)47-17-31(36,37)38/h1-12,14-15H,13,16-17H2,(H,39,46)(H,40,45)(H,41,43)
InChIKeyVSQDRQSVORVIMS-UHFFFAOYSA-N
XLogP6.69
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.55
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide (CID 89157127) is 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide is O=C(Cc1ccc(F)cc1)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)NCC(F)(F)F)c(OCC(F)(F)F)c4)nn3c2)cc1.
What is the InChIKey of 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is VSQDRQSVORVIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F7N6O3/c32-21-6-1-18(2-7-21)13-27(45)40-22-8-3-19(4-9-22)20-5-12-26-42-29(43-44(26)15-20)41-23-10-11-24(28(46)39-16-30(33,34)35)25(14-23)47-17-31(36,37)38/h1-12,14-15H,13,16-17H2,(H,39,46)(H,40,45)(H,41,43).
What are the key properties of 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide?
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 660.55 g/mol, XLogP of 6.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 89157127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).