3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide

C31H33F2N5O2S — CID 176665912

IUPAC3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
SMILESCC1(C)CC(Oc2ccc(-c3ccc4cnc(CNC(=O)c5cccc(SC(F)F)c5)cc4n3)cn2)CC(C)(C)N1
InChIInChI=1S/C31H33F2N5O2S/c1-30(2)14-23(15-31(3,4)38-30)40-27-11-9-20(17-35-27)25-10-8-21-16-34-22(13-26(21)37-25)18-36-28(39)19-6-5-7-24(12-19)41-29(32)33/h5-13,16-17,23,29,38H,14-15,18H2,1-4H3,(H,36,39)
InChIKeyHFDPJSUIZZKMFS-UHFFFAOYSA-N
MW577.70 g/mol
LogP6.62
Rot. Bonds8

About 3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide

3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide (PubChem CID 176665912) has the molecular formula C31H33F2N5O2S and a molecular weight of 577.70 g/mol. Its IUPAC name is 3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
PubChem CID176665912
Molecular FormulaC31H33F2N5O2S
Molecular Weight577.70 g/mol
Exact Mass577.23
IUPAC Name3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
SMILESCC1(C)CC(Oc2ccc(-c3ccc4cnc(CNC(=O)c5cccc(SC(F)F)c5)cc4n3)cn2)CC(C)(C)N1
InChIInChI=1S/C31H33F2N5O2S/c1-30(2)14-23(15-31(3,4)38-30)40-27-11-9-20(17-35-27)25-10-8-21-16-34-22(13-26(21)37-25)18-36-28(39)19-6-5-7-24(12-19)41-29(32)33/h5-13,16-17,23,29,38H,14-15,18H2,1-4H3,(H,36,39)
InChIKeyHFDPJSUIZZKMFS-UHFFFAOYSA-N
XLogP6.62
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(difluoromethylsulfanyl)-N-[[2-[6-(6-hydroxy-2-azaspiro[3.3]heptan-2-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665242
N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 176665915
N-[[2-(3-cyclopropyloxyphenyl)-1,6-naphthyridin-7-yl]methyl]-1-methylsulfonylpyrrole-3-carboxamide
CID 156818219
N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfanylbenzamide
CID 176665353
3-(difluoromethoxy)-N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylbenzamide
CID 176665979
(2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544582
3-chloro-N-[[2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665711
4-ethyl-N-[[2-(6-fluoro-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
CID 176665328
(4R)-4-cyano-4-methyl-N-[(2-phenyl-1,6-naphthyridin-7-yl)methyl]-2,3-dihydrochromene-6-carboxamide
CID 156819318
(4S)-4-fluoro-N-[[2-[6-(3-hydroxyoxolan-3-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723522
N-[[2-[6-(3,3-dimethyl-1-oxo-5,6,8,8a-tetrahydro-2H-imidazo[1,5-a]pyrazin-7-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide
CID 176666777
N-[[2-[6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-[(S)-methylsulfinyl]benzamide
CID 176665609

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide?
The IUPAC name of 3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide (CID 176665912) is 3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide.
What is the SMILES notation for 3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide?
The canonical SMILES for 3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide is CC1(C)CC(Oc2ccc(-c3ccc4cnc(CNC(=O)c5cccc(SC(F)F)c5)cc4n3)cn2)CC(C)(C)N1.
What is the InChIKey of 3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide?
The InChIKey is HFDPJSUIZZKMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O2S/c1-30(2)14-23(15-31(3,4)38-30)40-27-11-9-20(17-35-27)25-10-8-21-16-34-22(13-26(21)37-25)18-36-28(39)19-6-5-7-24(12-19)41-29(32)33/h5-13,16-17,23,29,38H,14-15,18H2,1-4H3,(H,36,39).
What are the key properties of 3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide?
3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide has a molecular weight of 577.70 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide is sourced from PubChem (CID 176665912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).