N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

C21H15ClF3N3O3S — CID 168945170

IUPACN-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESC[C@H](Oc1cc(-c2ccnc(Cl)c2C#N)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C21H15ClF3N3O3S/c1-12(13-2-5-15(23)6-3-13)31-19-10-14(16-8-9-27-20(22)17(16)11-26)4-7-18(19)28-32(29,30)21(24)25/h2-10,12,21,28H,1H3/t12-/m0/s1
InChIKeyNNIBYZRYSNFQBW-LBPRGKRZSA-N
MW481.88 g/mol
LogP5.52
Rot. Bonds7

About N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168945170) has the molecular formula C21H15ClF3N3O3S and a molecular weight of 481.88 g/mol. Its IUPAC name is N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID168945170
Molecular FormulaC21H15ClF3N3O3S
Molecular Weight481.88 g/mol
Exact Mass481.05
IUPAC NameN-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESC[C@H](Oc1cc(-c2ccnc(Cl)c2C#N)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C21H15ClF3N3O3S/c1-12(13-2-5-15(23)6-3-13)31-19-10-14(16-8-9-27-20(22)17(16)11-26)4-7-18(19)28-32(29,30)21(24)25/h2-10,12,21,28H,1H3/t12-/m0/s1
InChIKeyNNIBYZRYSNFQBW-LBPRGKRZSA-N
XLogP5.52
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.88
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-amino-7-(4-chlorophenyl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682986
N-[4-(4-amino-1-methyl-7-pyridin-3-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682956
N-[4-(4-amino-1-methyl-7-pyridin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682952
methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate
CID 174053684
N-[4-[4-amino-7-(6-methoxy-3-pyridinyl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946087
N-[4-[4-amino-7-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946212
methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate
CID 168945468
N-[4-[4-amino-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946430
N-[4-[4-amino-1-methyl-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1R)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682997
2-[2-[3-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]prop-2-ynoxy]ethoxy]acetic acid
CID 168946510
tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate
CID 168945894
tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate
CID 174053737

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168945170) is N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is C[C@H](Oc1cc(-c2ccnc(Cl)c2C#N)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.
What is the InChIKey of N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is NNIBYZRYSNFQBW-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H15ClF3N3O3S/c1-12(13-2-5-15(23)6-3-13)31-19-10-14(16-8-9-27-20(22)17(16)11-26)4-7-18(19)28-32(29,30)21(24)25/h2-10,12,21,28H,1H3/t12-/m0/s1.
What are the key properties of N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 481.88 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-3-cyano-4-pyridinyl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168945170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).