5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide

C21H18ClF5N6O3S — CID 165413946

IUPAC5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCCC1=C(C(=O)NCc2cc(F)c(N3CCN(S(=O)(=O)C(F)(F)F)C=N3)c(F)c2)C2C=C(Cl)C=NC2=N1
InChIInChI=1S/C21H18ClF5N6O3S/c1-2-16-17(13-7-12(22)9-28-19(13)31-16)20(34)29-8-11-5-14(23)18(15(24)6-11)33-4-3-32(10-30-33)37(35,36)21(25,26)27/h5-7,9-10,13H,2-4,8H2,1H3,(H,29,34)
InChIKeyAEBJJXZLMSCMEU-UHFFFAOYSA-N
MW564.92 g/mol
LogP3.40
Rot. Bonds6

About 5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide

5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 165413946) has the molecular formula C21H18ClF5N6O3S and a molecular weight of 564.92 g/mol. Its IUPAC name is 5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID165413946
Molecular FormulaC21H18ClF5N6O3S
Molecular Weight564.92 g/mol
Exact Mass564.08
IUPAC Name5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCCC1=C(C(=O)NCc2cc(F)c(N3CCN(S(=O)(=O)C(F)(F)F)C=N3)c(F)c2)C2C=C(Cl)C=NC2=N1
InChIInChI=1S/C21H18ClF5N6O3S/c1-2-16-17(13-7-12(22)9-28-19(13)31-16)20(34)29-8-11-5-14(23)18(15(24)6-11)33-4-3-32(10-30-33)37(35,36)21(25,26)27/h5-7,9-10,13H,2-4,8H2,1H3,(H,29,34)
InChIKeyAEBJJXZLMSCMEU-UHFFFAOYSA-N
XLogP3.40
TPSA106.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.92
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide with MolForge

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Related Compounds

6-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 165413669
2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 165413743
2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methylimidazo[1,2-a]pyrimidine-3-carboxamide
CID 165413928
2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-phenylmethoxyimidazo[1,2-a]pyrimidine-3-carboxamide;molecular hydrogen
CID 165126411
6-chloro-2-ethyl-N-[[3-fluoro-4-[3-propan-2-yl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 165413671
(6-chloro-2-ethyl-7-methylimidazo[1,2-a]pyridin-3-yl)-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methylamino]methanol
CID 165126478
2-ethyl-N-[[4-(4-ethylsulfonyl-5,6-dihydro-1,2,4-triazin-1-yl)-3-fluorophenyl]methyl]-6-fluoro-7-oxo-8H-imidazo[1,2-a]pyrimidine-3-carboxamide
CID 165126444
N-[[6-[3-cyclopropyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]-5-fluoro-3-pyridinyl]methyl]-2-ethyl-6-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 165126555
1-(2-ethyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl)-3-[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]propan-1-one
CID 167533505
N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 165126387
7-amino-6-chloro-2-ethyl-N-[[5-fluoro-6-[7-(trifluoromethylsulfonyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-3-pyridinyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 171395410
4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]-3,5-difluorobenzamide
CID 146298574

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide (CID 165413946) is 5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide is CCC1=C(C(=O)NCc2cc(F)c(N3CCN(S(=O)(=O)C(F)(F)F)C=N3)c(F)c2)C2C=C(Cl)C=NC2=N1.
What is the InChIKey of 5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is AEBJJXZLMSCMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF5N6O3S/c1-2-16-17(13-7-12(22)9-28-19(13)31-16)20(34)29-8-11-5-14(23)18(15(24)6-11)33-4-3-32(10-30-33)37(35,36)21(25,26)27/h5-7,9-10,13H,2-4,8H2,1H3,(H,29,34).
What are the key properties of 5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide?
5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 564.92 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3,5-difluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-ethyl-3aH-pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 165413946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).