N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide

C21H21F3N2O4S — CID 170718335

IUPACN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide
SMILESCC(F)(F)c1nc(Oc2ccccc2)c(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)cc1F
InChIInChI=1S/C21H21F3N2O4S/c1-21(23,24)18-16(22)12-15(20(26-18)30-14-6-4-3-5-7-14)19(27)25-17(13-8-9-13)10-11-31(2,28)29/h3-7,10-13,17H,8-9H2,1-2H3,(H,25,27)/b11-10+/t17-/m1/s1
InChIKeyUHNJGNXNIFTBGU-SXSDINLZSA-N
MW454.47 g/mol
LogP4.19
Rot. Bonds8

About N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide

N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide (PubChem CID 170718335) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide
PubChem CID170718335
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC NameN-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide
SMILESCC(F)(F)c1nc(Oc2ccccc2)c(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)cc1F
InChIInChI=1S/C21H21F3N2O4S/c1-21(23,24)18-16(22)12-15(20(26-18)30-14-6-4-3-5-7-14)19(27)25-17(13-8-9-13)10-11-31(2,28)29/h3-7,10-13,17H,8-9H2,1-2H3,(H,25,27)/b11-10+/t17-/m1/s1
InChIKeyUHNJGNXNIFTBGU-SXSDINLZSA-N
XLogP4.19
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide 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 N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide?
The IUPAC name of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide (CID 170718335) is N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide.
What is the SMILES notation for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide?
The canonical SMILES for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide is CC(F)(F)c1nc(Oc2ccccc2)c(C(=O)N[C@H](/C=C/S(C)(=O)=O)C2CC2)cc1F.
What is the InChIKey of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide?
The InChIKey is UHNJGNXNIFTBGU-SXSDINLZSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-21(23,24)18-16(22)12-15(20(26-18)30-14-6-4-3-5-7-14)19(27)25-17(13-8-9-13)10-11-31(2,28)29/h3-7,10-13,17H,8-9H2,1-2H3,(H,25,27)/b11-10+/t17-/m1/s1.
What are the key properties of N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide?
N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide has a molecular weight of 454.47 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1S)-1-cyclopropyl-3-methylsulfonylprop-2-enyl]-6-(1,1-difluoroethyl)-5-fluoro-2-phenoxypyridine-3-carboxamide is sourced from PubChem (CID 170718335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).