(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H37F3N6O4S — CID 167451208

IUPAC(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCN(C)c1ccc(S(=O)(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(C#N)c2cncc(C(F)(F)F)c2)C3(C)C)C(C)(C)C)cc1
InChIInChI=1S/C30H37F3N6O4S/c1-28(2,3)25(37-44(42,43)20-10-8-19(9-11-20)38(6)7)27(41)39-16-21-23(29(21,4)5)24(39)26(40)36-22(13-34)17-12-18(15-35-14-17)30(31,32)33/h8-12,14-15,21-25,37H,16H2,1-7H3,(H,36,40)/t21-,22?,23-,24-,25+/m0/s1
InChIKeyRCUQXMQWYKIURZ-DNNMPRAZSA-N
MW634.73 g/mol
LogP3.72
Rot. Bonds8

About (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167451208) has the molecular formula C30H37F3N6O4S and a molecular weight of 634.73 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167451208
Molecular FormulaC30H37F3N6O4S
Molecular Weight634.73 g/mol
Exact Mass634.25
IUPAC Name(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCN(C)c1ccc(S(=O)(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(C#N)c2cncc(C(F)(F)F)c2)C3(C)C)C(C)(C)C)cc1
InChIInChI=1S/C30H37F3N6O4S/c1-28(2,3)25(37-44(42,43)20-10-8-19(9-11-20)38(6)7)27(41)39-16-21-23(29(21,4)5)24(39)26(40)36-22(13-34)17-12-18(15-35-14-17)30(31,32)33/h8-12,14-15,21-25,37H,16H2,1-7H3,(H,36,40)/t21-,22?,23-,24-,25+/m0/s1
InChIKeyRCUQXMQWYKIURZ-DNNMPRAZSA-N
XLogP3.72
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.73
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167451208) is (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN(C)c1ccc(S(=O)(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(C#N)c2cncc(C(F)(F)F)c2)C3(C)C)C(C)(C)C)cc1.
What is the InChIKey of (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is RCUQXMQWYKIURZ-DNNMPRAZSA-N. The full InChI is InChI=1S/C30H37F3N6O4S/c1-28(2,3)25(37-44(42,43)20-10-8-19(9-11-20)38(6)7)27(41)39-16-21-23(29(21,4)5)24(39)26(40)36-22(13-34)17-12-18(15-35-14-17)30(31,32)33/h8-12,14-15,21-25,37H,16H2,1-7H3,(H,36,40)/t21-,22?,23-,24-,25+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 634.73 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167451208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).