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

C29H34F3N5O4S — CID 167451194

IUPAC(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1ccc(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/C29H34F3N5O4S/c1-16-7-9-19(10-8-16)42(40,41)36-24(27(2,3)4)26(39)37-15-20-22(28(20,5)6)23(37)25(38)35-21(12-33)17-11-18(14-34-13-17)29(30,31)32/h7-11,13-14,20-24,36H,15H2,1-6H3,(H,35,38)/t20-,21?,22-,23-,24+/m0/s1
InChIKeyBCXVKXBYNAKEKJ-WRBFEHMBSA-N
MW605.68 g/mol
LogP3.97
Rot. Bonds7

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

(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167451194) has the molecular formula C29H34F3N5O4S and a molecular weight of 605.68 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-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)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167451194
Molecular FormulaC29H34F3N5O4S
Molecular Weight605.68 g/mol
Exact Mass605.23
IUPAC Name(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCc1ccc(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/C29H34F3N5O4S/c1-16-7-9-19(10-8-16)42(40,41)36-24(27(2,3)4)26(39)37-15-20-22(28(20,5)6)23(37)25(38)35-21(12-33)17-11-18(14-34-13-17)29(30,31)32/h7-11,13-14,20-24,36H,15H2,1-6H3,(H,35,38)/t20-,21?,22-,23-,24+/m0/s1
InChIKeyBCXVKXBYNAKEKJ-WRBFEHMBSA-N
XLogP3.97
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.68
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-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)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-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)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167451194) is (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-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)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-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)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1ccc(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)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is BCXVKXBYNAKEKJ-WRBFEHMBSA-N. The full InChI is InChI=1S/C29H34F3N5O4S/c1-16-7-9-19(10-8-16)42(40,41)36-24(27(2,3)4)26(39)37-15-20-22(28(20,5)6)23(37)25(38)35-21(12-33)17-11-18(14-34-13-17)29(30,31)32/h7-11,13-14,20-24,36H,15H2,1-6H3,(H,35,38)/t20-,21?,22-,23-,24+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 605.68 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[cyano-[5-(trifluoromethyl)-3-pyridinyl]methyl]-3-[(2S)-3,3-dimethyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167451194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).