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

C32H28F4N6O5S — CID 90034243

IUPAC4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)benzamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)cn3n2)c(OCC(F)(F)F)c1
InChIInChI=1S/C32H28F4N6O5S/c1-48(45,46)15-14-37-30(44)22-6-12-26(27(17-22)47-19-32(34,35)36)39-31-40-28-13-7-23(18-42(28)41-31)21-4-10-25(11-5-21)38-29(43)16-20-2-8-24(33)9-3-20/h2-13,17-18H,14-16,19H2,1H3,(H,37,44)(H,38,43)(H,39,41)
InChIKeyLLKAPLHVCMNZIH-UHFFFAOYSA-N
MW684.67 g/mol
LogP5.18
Rot. Bonds12

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

4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 90034243) has the molecular formula C32H28F4N6O5S and a molecular weight of 684.67 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]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)benzamide
PubChem CID90034243
Molecular FormulaC32H28F4N6O5S
Molecular Weight684.67 g/mol
Exact Mass684.18
IUPAC Name4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)benzamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)cn3n2)c(OCC(F)(F)F)c1
InChIInChI=1S/C32H28F4N6O5S/c1-48(45,46)15-14-37-30(44)22-6-12-26(27(17-22)47-19-32(34,35)36)39-31-40-28-13-7-23(18-42(28)41-31)21-4-10-25(11-5-21)38-29(43)16-20-2-8-24(33)9-3-20/h2-13,17-18H,14-16,19H2,1H3,(H,37,44)(H,38,43)(H,39,41)
InChIKeyLLKAPLHVCMNZIH-UHFFFAOYSA-N
XLogP5.18
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.67
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)benzamide with MolForge

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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]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)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]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)benzamide (CID 90034243) is 4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)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]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)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]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)benzamide is CS(=O)(=O)CCNC(=O)c1ccc(Nc2nc3ccc(-c4ccc(NC(=O)Cc5ccc(F)cc5)cc4)cn3n2)c(OCC(F)(F)F)c1.
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]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is LLKAPLHVCMNZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N6O5S/c1-48(45,46)15-14-37-30(44)22-6-12-26(27(17-22)47-19-32(34,35)36)39-31-40-28-13-7-23(18-42(28)41-31)21-4-10-25(11-5-21)38-29(43)16-20-2-8-24(33)9-3-20/h2-13,17-18H,14-16,19H2,1H3,(H,37,44)(H,38,43)(H,39,41).
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]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)benzamide?
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 684.67 g/mol, XLogP of 5.18, 12 rotatable bonds, 3 hydrogen bond donors, and 9 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]-N-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 90034243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).