2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile

C25H16ClF5N8O3S — CID 166125324

IUPAC2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile
SMILESCCS(=O)(=O)c1ccc(-n2ncn(-c3ccc(Cl)c(C#N)c3)c2=O)nc1-c1nc2cc(C(F)(F)C(F)(F)F)cnc2n1C
InChIInChI=1S/C25H16ClF5N8O3S/c1-3-43(41,42)18-6-7-19(39-23(40)38(12-34-39)15-4-5-16(26)13(8-15)10-32)36-20(18)22-35-17-9-14(11-33-21(17)37(22)2)24(27,28)25(29,30)31/h4-9,11-12H,3H2,1-2H3
InChIKeyUKPUCZGIZADGNU-UHFFFAOYSA-N
MW638.97 g/mol
LogP4.34
Rot. Bonds6

About 2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile

2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile (PubChem CID 166125324) has the molecular formula C25H16ClF5N8O3S and a molecular weight of 638.97 g/mol. Its IUPAC name is 2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile
PubChem CID166125324
Molecular FormulaC25H16ClF5N8O3S
Molecular Weight638.97 g/mol
Exact Mass638.07
IUPAC Name2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile
SMILESCCS(=O)(=O)c1ccc(-n2ncn(-c3ccc(Cl)c(C#N)c3)c2=O)nc1-c1nc2cc(C(F)(F)C(F)(F)F)cnc2n1C
InChIInChI=1S/C25H16ClF5N8O3S/c1-3-43(41,42)18-6-7-19(39-23(40)38(12-34-39)15-4-5-16(26)13(8-15)10-32)36-20(18)22-35-17-9-14(11-33-21(17)37(22)2)24(27,28)25(29,30)31/h4-9,11-12H,3H2,1-2H3
InChIKeyUKPUCZGIZADGNU-UHFFFAOYSA-N
XLogP4.34
TPSA141.35 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.97
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile?
The IUPAC name of 2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile (CID 166125324) is 2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile.
What is the SMILES notation for 2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile?
The canonical SMILES for 2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile is CCS(=O)(=O)c1ccc(-n2ncn(-c3ccc(Cl)c(C#N)c3)c2=O)nc1-c1nc2cc(C(F)(F)C(F)(F)F)cnc2n1C.
What is the InChIKey of 2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile?
The InChIKey is UKPUCZGIZADGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF5N8O3S/c1-3-43(41,42)18-6-7-19(39-23(40)38(12-34-39)15-4-5-16(26)13(8-15)10-32)36-20(18)22-35-17-9-14(11-33-21(17)37(22)2)24(27,28)25(29,30)31/h4-9,11-12H,3H2,1-2H3.
What are the key properties of 2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile?
2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile has a molecular weight of 638.97 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-[5-ethylsulfonyl-6-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]benzonitrile is sourced from PubChem (CID 166125324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).