2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone

C23H24ClF2N3O3S — CID 162191365

IUPAC2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone
SMILESCc1cc(Cl)cnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)[C@]3(C)CCC[C@@]2(F)S3(=O)=O)c1
InChIInChI=1S/C23H24ClF2N3O3S/c1-13-9-15(24)12-28-19(13)18(30)11-14-5-6-17(25)16(10-14)22(3)23(26)8-4-7-21(2,20(27)29-22)33(23,31)32/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H2,27,29)/t21-,22+,23+/m0/s1
InChIKeyZQIPAIQITAANBN-YTFSRNRJSA-N
MW495.98 g/mol
LogP4.22
Rot. Bonds4

About 2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone

2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone (PubChem CID 162191365) has the molecular formula C23H24ClF2N3O3S and a molecular weight of 495.98 g/mol. Its IUPAC name is 2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone
PubChem CID162191365
Molecular FormulaC23H24ClF2N3O3S
Molecular Weight495.98 g/mol
Exact Mass495.12
IUPAC Name2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone
SMILESCc1cc(Cl)cnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)[C@]3(C)CCC[C@@]2(F)S3(=O)=O)c1
InChIInChI=1S/C23H24ClF2N3O3S/c1-13-9-15(24)12-28-19(13)18(30)11-14-5-6-17(25)16(10-14)22(3)23(26)8-4-7-21(2,20(27)29-22)33(23,31)32/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H2,27,29)/t21-,22+,23+/m0/s1
InChIKeyZQIPAIQITAANBN-YTFSRNRJSA-N
XLogP4.22
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone with MolForge

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Related Compounds

2-[3-[(1S,2R,5R)-4-amino-2,5-dimethyl-8,8-dioxo-8λ6-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone
CID 158937338
2-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxy-3-methyl-2-pyridinyl)ethanone
CID 161082093
2-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-(3-fluoro-5-methyl-2-pyridinyl)ethanone
CID 147397001
2-[3-[(3S)-5-amino-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 158217984
2-[3-[(5S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 153119064
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(3-chloro-5-fluoro-2-pyridinyl)ethanone
CID 58304284
2-[3-[(6S)-8-amino-6-(fluoromethyl)-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 161049480
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304283
1-(3,5-dichloro-2-pyridinyl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 160693178
2-[5-[(6R)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone;(6R)-6-(5-bromo-2-fluoro-3-pyridinyl)-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-8-amine;5-chloro-3-methylpyridine-2-carboxamide;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
CID 158469162
2-[3-[(5R)-3-amino-6,6-difluoro-5-methyl-2,7-dihydro-1,4-oxazepin-5-yl]-4-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)ethanone;formic acid
CID 158794109
2-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 147803447

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone (CID 162191365) is 2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone is Cc1cc(Cl)cnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)[C@]3(C)CCC[C@@]2(F)S3(=O)=O)c1.
What is the InChIKey of 2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone?
The InChIKey is ZQIPAIQITAANBN-YTFSRNRJSA-N. The full InChI is InChI=1S/C23H24ClF2N3O3S/c1-13-9-15(24)12-28-19(13)18(30)11-14-5-6-17(25)16(10-14)22(3)23(26)8-4-7-21(2,20(27)29-22)33(23,31)32/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H2,27,29)/t21-,22+,23+/m0/s1.
What are the key properties of 2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone?
2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone has a molecular weight of 495.98 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R,2R,5S)-4-amino-1-fluoro-2,5-dimethyl-9,9-dioxo-9λ6-thia-3-azabicyclo[3.3.1]non-3-en-2-yl]-4-fluorophenyl]-1-(5-chloro-3-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 162191365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).