2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide

C18H20F3N3O3S — CID 162396830

IUPAC2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILES[H]N=[S@@](C)(=O)Cc1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1
InChIInChI=1S/C18H20F3N3O3S/c1-28(22,27)10-14-7-6-13(9-23-14)11-2-4-12(5-3-11)16(25)15(8-19)24-18(26)17(20)21/h2-7,9,15-17,22,25H,8,10H2,1H3,(H,24,26)/t15-,16-,28+/m1/s1
InChIKeyIJZYTYSXGJIOAI-XWBFJWKOSA-N
MW415.44 g/mol
LogP2.68
Rot. Bonds8

About 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide

2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide (PubChem CID 162396830) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
PubChem CID162396830
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILES[H]N=[S@@](C)(=O)Cc1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1
InChIInChI=1S/C18H20F3N3O3S/c1-28(22,27)10-14-7-6-13(9-23-14)11-2-4-12(5-3-11)16(25)15(8-19)24-18(26)17(20)21/h2-7,9,15-17,22,25H,8,10H2,1H3,(H,24,26)/t15-,16-,28+/m1/s1
InChIKeyIJZYTYSXGJIOAI-XWBFJWKOSA-N
XLogP2.68
TPSA103.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-(methylsulfonylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123440196
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(sulfamoylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074737
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[6-[(methylcarbamoylamino)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 123542134
N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 86695448
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 153123337
N-[1-[4-[6-(2-amino-1,1-difluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123536863
N-[1-[4-[6-(3-aminopropanoyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123922562
2,2-difluoro-N-[3-fluoro-1-hydroxy-1-[4-[5-(methylsulfonylmethyl)thiophen-2-yl]phenyl]propan-2-yl]acetamide
CID 123753915
N-[(1R,2S)-1-[4-[6-(2-amino-1-nitrosoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123409203
N-[1-[4-[6-(2-amino-1-nitrosoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123996593
N-[1-[4-[6-(1-ethylsulfonyl-3-hydroxyazetidin-3-yl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide
CID 123727565
2,2-difluoro-N-[(1S,2S)-3-fluoro-1-hydroxy-1-[4-[6-(oxetan-3-yl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
CID 90074490

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide (CID 162396830) is 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide is [H]N=[S@@](C)(=O)Cc1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1.
What is the InChIKey of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The InChIKey is IJZYTYSXGJIOAI-XWBFJWKOSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-28(22,27)10-14-7-6-13(9-23-14)11-2-4-12(5-3-11)16(25)15(8-19)24-18(26)17(20)21/h2-7,9,15-17,22,25H,8,10H2,1H3,(H,24,26)/t15-,16-,28+/m1/s1.
What are the key properties of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide?
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide has a molecular weight of 415.44 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-[(methylsulfonimidoyl)methyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 162396830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).