(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

C26H27F4N3O3S — CID 178179875

IUPAC(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
SMILESO=C(NCC1(F)CC1)N1[C@@H]2C[C@@H]2[C@@H](NS(=O)(=O)C2CC2)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C26H27F4N3O3S/c27-16-8-15(9-17(28)11-16)19-3-1-2-14(23(19)29)10-22-24(32-37(35,36)18-4-5-18)20-12-21(20)33(22)25(34)31-13-26(30)6-7-26/h1-3,8-9,11,18,20-22,24,32H,4-7,10,12-13H2,(H,31,34)/t20-,21+,22+,24+/m0/s1
InChIKeySMHHTCHMMZXACP-JVNMPXIPSA-N
MW537.58 g/mol
LogP4.05
Rot. Bonds8

About (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

(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 (PubChem CID 178179875) has the molecular formula C26H27F4N3O3S and a molecular weight of 537.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178179875
Molecular FormulaC26H27F4N3O3S
Molecular Weight537.58 g/mol
Exact Mass537.17
IUPAC Name(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
SMILESO=C(NCC1(F)CC1)N1[C@@H]2C[C@@H]2[C@@H](NS(=O)(=O)C2CC2)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C26H27F4N3O3S/c27-16-8-15(9-17(28)11-16)19-3-1-2-14(23(19)29)10-22-24(32-37(35,36)18-4-5-18)20-12-21(20)33(22)25(34)31-13-26(30)6-7-26/h1-3,8-9,11,18,20-22,24,32H,4-7,10,12-13H2,(H,31,34)/t20-,21+,22+,24+/m0/s1
InChIKeySMHHTCHMMZXACP-JVNMPXIPSA-N
XLogP4.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(1-hydroxycyclobutanecarbonyl)-2-azabicyclo[3.1.0]hexan-4-yl]methanesulfonamide
CID 178179927
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-[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-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-[(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
(6R)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-[(1-fluorocyclopropyl)methyl]-5-azaspiro[2.4]heptane-5-carboxamide
CID 169173555
N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617167
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-[(1-fluorocyclopropyl)methyl]-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-[(1-fluorocyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxamide (CID 178179875) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCC1(F)CC1)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-[(1-fluorocyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is SMHHTCHMMZXACP-JVNMPXIPSA-N. The full InChI is InChI=1S/C26H27F4N3O3S/c27-16-8-15(9-17(28)11-16)19-3-1-2-14(23(19)29)10-22-24(32-37(35,36)18-4-5-18)20-12-21(20)33(22)25(34)31-13-26(30)6-7-26/h1-3,8-9,11,18,20-22,24,32H,4-7,10,12-13H2,(H,31,34)/t20-,21+,22+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 537.58 g/mol, XLogP of 4.05, 8 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-[(1-fluorocyclopropyl)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 178179875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).