[(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate

C26H27F2N3O5S — CID 177253372

IUPAC[(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@H](C)C(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cc(F)cc(C#N)c2)c1F
InChIInChI=1S/C26H27F2N3O5S/c1-14(36-15(2)32)26(33)31-21-10-19(11-21)25(30-37(3,34)35)23(31)12-17-5-4-6-22(24(17)28)18-7-16(13-29)8-20(27)9-18/h4-9,14,19,21,23,25,30H,10-12H2,1-3H3/t14-,19?,21?,23+,25+/m1/s1
InChIKeyBAUFYDQFONOROZ-PXXRZDIKSA-N
MW531.58 g/mol
LogP2.90
Rot. Bonds7

About [(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate

[(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate (PubChem CID 177253372) has the molecular formula C26H27F2N3O5S and a molecular weight of 531.58 g/mol. Its IUPAC name is [(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate
PubChem CID177253372
Molecular FormulaC26H27F2N3O5S
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC Name[(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@H](C)C(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cc(F)cc(C#N)c2)c1F
InChIInChI=1S/C26H27F2N3O5S/c1-14(36-15(2)32)26(33)31-21-10-19(11-21)25(30-37(3,34)35)23(31)12-17-5-4-6-22(24(17)28)18-7-16(13-29)8-20(27)9-18/h4-9,14,19,21,23,25,30H,10-12H2,1-3H3/t14-,19?,21?,23+,25+/m1/s1
InChIKeyBAUFYDQFONOROZ-PXXRZDIKSA-N
XLogP2.90
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

[(2R)-1-[(3S,4S)-3-[(2,5-difluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate
CID 174302785
tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802919
[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-cyclopropyl-oxidosulfanium
CID 174302593
[1-[(3S,4S)-3-[(2-fluoro-3-phenylphenyl)methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177253393
[[(3S,4S)-2-[(2R)-2-acetyloxypropanoyl]-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
CID 174302907
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036771
N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide
CID 178179927
N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
CID 171803083
tert-butyl (3S,4S)-3-[[3-(5-chlorothiophen-3-yl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171803005
N-[(1S,3S,4S,6S)-2-(bicyclo[1.1.1]pentane-1-carbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[4.1.0]heptan-4-yl]methanesulfonamide
CID 170553396
N-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-propanoyl-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036401
N-[(1R,3R,4R,5S)-2-(cyclopropanecarbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179852

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate (CID 177253372) is [(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate is CC(=O)O[C@H](C)C(=O)N1C2CC(C2)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cc(F)cc(C#N)c2)c1F.
What is the InChIKey of [(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is BAUFYDQFONOROZ-PXXRZDIKSA-N. The full InChI is InChI=1S/C26H27F2N3O5S/c1-14(36-15(2)32)26(33)31-21-10-19(11-21)25(30-37(3,34)35)23(31)12-17-5-4-6-22(24(17)28)18-7-16(13-29)8-20(27)9-18/h4-9,14,19,21,23,25,30H,10-12H2,1-3H3/t14-,19?,21?,23+,25+/m1/s1.
What are the key properties of [(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate?
[(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 531.58 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3S,4S)-3-[[3-(3-cyano-5-fluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptan-2-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 177253372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).