4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C20H20ClF2N3O4S — CID 160703448

IUPAC4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(F)(F)S(=O)(=O)c1ccc(NC(=O)N2CC=C(c3ncc(CO)cc3Cl)CC2)cc1
InChIInChI=1S/C20H20ClF2N3O4S/c1-20(22,23)31(29,30)16-4-2-15(3-5-16)25-19(28)26-8-6-14(7-9-26)18-17(21)10-13(12-27)11-24-18/h2-6,10-11,27H,7-9,12H2,1H3,(H,25,28)
InChIKeyWXZFBOIZHOXAMO-UHFFFAOYSA-N
MW471.91 g/mol
LogP3.93
Rot. Bonds5

About 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 160703448) has the molecular formula C20H20ClF2N3O4S and a molecular weight of 471.91 g/mol. Its IUPAC name is 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID160703448
Molecular FormulaC20H20ClF2N3O4S
Molecular Weight471.91 g/mol
Exact Mass471.08
IUPAC Name4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(F)(F)S(=O)(=O)c1ccc(NC(=O)N2CC=C(c3ncc(CO)cc3Cl)CC2)cc1
InChIInChI=1S/C20H20ClF2N3O4S/c1-20(22,23)31(29,30)16-4-2-15(3-5-16)25-19(28)26-8-6-14(7-9-26)18-17(21)10-13(12-27)11-24-18/h2-6,10-11,27H,7-9,12H2,1H3,(H,25,28)
InChIKeyWXZFBOIZHOXAMO-UHFFFAOYSA-N
XLogP3.93
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]-4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide;ethane
CID 144813754
4-[5-(acetamidomethyl)-3-chloro-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;4-[5-(acetamidomethyl)-3-chloro-2-pyridinyl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide;methane
CID 158097435
N-(1-aminoethylidene)-5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide
CID 123326882
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71015568
4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 123689415
4-[3-chloro-5-(2-hydroxyethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 138655353
4-[3-chloro-5-[5-(2-hydroxyethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90380903
4-[3-chloro-5-(4-hydroxybutyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 123397111
4-[3-chloro-5-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(3-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 123484176
4-[3-chloro-5-[2,3-dihydrofuran-2-yl(hydroxy)methyl]-2-pyridinyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71042675
4-[5-(2-hydroxyethyl)-3-methyl-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162544817
4-(4-methylphenyl)-N-(4-sulfamoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 17416490

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 160703448) is 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is CC(F)(F)S(=O)(=O)c1ccc(NC(=O)N2CC=C(c3ncc(CO)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is WXZFBOIZHOXAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O4S/c1-20(22,23)31(29,30)16-4-2-15(3-5-16)25-19(28)26-8-6-14(7-9-26)18-17(21)10-13(12-27)11-24-18/h2-6,10-11,27H,7-9,12H2,1H3,(H,25,28).
What are the key properties of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 471.91 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(1,1-difluoroethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 160703448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).