(1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide

C24H26F3N3O3S — CID 178179939

IUPAC(1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCNC(=O)N1[C@@H]2C[C@@H]2[C@@H](NS(=O)(=O)C2CC2)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C24H26F3N3O3S/c1-2-28-24(31)30-20-12-19(20)23(29-34(32,33)17-6-7-17)21(30)10-13-4-3-5-18(22(13)27)14-8-15(25)11-16(26)9-14/h3-5,8-9,11,17,19-21,23,29H,2,6-7,10,12H2,1H3,(H,28,31)/t19-,20+,21+,23+/m0/s1
InChIKeyYZMFSCJIBMYIJF-ZZLPTCMGSA-N
MW493.55 g/mol
LogP3.57
Rot. Bonds7

About (1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 178179939) has the molecular formula C24H26F3N3O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is (1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID178179939
Molecular FormulaC24H26F3N3O3S
Molecular Weight493.55 g/mol
Exact Mass493.16
IUPAC Name(1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCNC(=O)N1[C@@H]2C[C@@H]2[C@@H](NS(=O)(=O)C2CC2)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C24H26F3N3O3S/c1-2-28-24(31)30-20-12-19(20)23(29-34(32,33)17-6-7-17)21(30)10-13-4-3-5-18(22(13)27)14-8-15(25)11-16(26)9-14/h3-5,8-9,11,17,19-21,23,29H,2,6-7,10,12H2,1H3,(H,28,31)/t19-,20+,21+,23+/m0/s1
InChIKeyYZMFSCJIBMYIJF-ZZLPTCMGSA-N
XLogP3.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-[(1-fluorocyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178179875
(1S,3S,4S,5R)-N-(2,2-difluoroethyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(ethylsulfonylamino)-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178179867
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
N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-fluoroazetidine-1-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179907
N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyazetidine-1-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179914
N-[6,6-dideuterio-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexan-4-yl]cyclopropanesulfonamide
CID 178179946
(1R,3R,4R,5S)-2-(cyclobutanecarbonyl)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(dimethylsulfamoylamino)-2-azabicyclo[3.1.0]hexane
CID 178179935
N-[(1R,3R,4R,5S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(3-hydroxyoxetane-3-carbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]ethanesulfonamide
CID 178179965
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-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617167
tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802919
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-(2-hydroxy-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]cyclopropanesulfonamide
CID 162749693

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide (CID 178179939) is (1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide is CCNC(=O)N1[C@@H]2C[C@@H]2[C@@H](NS(=O)(=O)C2CC2)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of (1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is YZMFSCJIBMYIJF-ZZLPTCMGSA-N. The full InChI is InChI=1S/C24H26F3N3O3S/c1-2-28-24(31)30-20-12-19(20)23(29-34(32,33)17-6-7-17)21(30)10-13-4-3-5-18(22(13)27)14-8-15(25)11-16(26)9-14/h3-5,8-9,11,17,19-21,23,29H,2,6-7,10,12H2,1H3,(H,28,31)/t19-,20+,21+,23+/m0/s1.
What are the key properties of (1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 493.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5S)-4-(cyclopropylsulfonylamino)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-2-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 178179939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).