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

C31H29FN6O3 — CID 66574856

IUPAC3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCCNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)cn3n2)c(OCC)c1
InChIInChI=1S/C31H29FN6O3/c1-3-33-30(40)22-9-15-26(27(18-22)41-4-2)35-31-36-28-16-10-23(19-38(28)37-31)21-7-13-25(14-8-21)34-29(39)17-20-5-11-24(32)12-6-20/h5-16,18-19H,3-4,17H2,1-2H3,(H,33,40)(H,34,39)(H,35,37)
InChIKeyHAWUQOFHDZWMRU-UHFFFAOYSA-N
MW552.61 g/mol
LogP5.61
Rot. Bonds10

About 3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 66574856) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is 3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID66574856
Molecular FormulaC31H29FN6O3
Molecular Weight552.61 g/mol
Exact Mass552.23
IUPAC Name3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCCNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)cn3n2)c(OCC)c1
InChIInChI=1S/C31H29FN6O3/c1-3-33-30(40)22-9-15-26(27(18-22)41-4-2)35-31-36-28-16-10-23(19-38(28)37-31)21-7-13-25(14-8-21)34-29(39)17-20-5-11-24(32)12-6-20/h5-16,18-19H,3-4,17H2,1-2H3,(H,33,40)(H,34,39)(H,35,37)
InChIKeyHAWUQOFHDZWMRU-UHFFFAOYSA-N
XLogP5.61
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)benzamide
CID 66574855
3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 66574744
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 70980322
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
CID 66574816
3-ethoxy-4-[[6-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxy-2-methylpropyl)benzamide
CID 66574961
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 90034274
3-ethoxy-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 90034248
3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 148944006
tert-butyl 4-[3-ethoxy-4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 159345068
2-(4-fluorophenyl)-N-[4-[2-[4-(methanesulfonamido)-2-methylanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
CID 70980261
2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
CID 54769275
4-[[6-[4-[3-(4-fluorophenyl)-2-oxopropyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 158233125

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of 3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 66574856) is 3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for 3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for 3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CCNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)cn3n2)c(OCC)c1.
What is the InChIKey of 3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is HAWUQOFHDZWMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-3-33-30(40)22-9-15-26(27(18-22)41-4-2)35-31-36-28-16-10-23(19-38(28)37-31)21-7-13-25(14-8-21)34-29(39)17-20-5-11-24(32)12-6-20/h5-16,18-19H,3-4,17H2,1-2H3,(H,33,40)(H,34,39)(H,35,37).
What are the key properties of 3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 552.61 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-ethyl-4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 66574856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).