(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C19H25F3N4O3 — CID 170632031

IUPAC(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)[C@H](Nc1ccnc(C(F)(F)F)n1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C19H25F3N4O3/c1-17(2,3)13(24-10-6-7-23-16(25-10)19(20,21)22)14(27)26-8-9-11(18(9,4)5)12(26)15(28)29/h6-7,9,11-13H,8H2,1-5H3,(H,28,29)(H,23,24,25)/t9-,11-,12-,13+/m0/s1
InChIKeyLYZFCWLGZKNWMD-XYJRDEOASA-N
MW414.43 g/mol
LogP2.89
Rot. Bonds4

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 170632031) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID170632031
Molecular FormulaC19H25F3N4O3
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)[C@H](Nc1ccnc(C(F)(F)F)n1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C19H25F3N4O3/c1-17(2,3)13(24-10-6-7-23-16(25-10)19(20,21)22)14(27)26-8-9-11(18(9,4)5)12(26)15(28)29/h6-7,9,11-13H,8H2,1-5H3,(H,28,29)(H,23,24,25)/t9-,11-,12-,13+/m0/s1
InChIKeyLYZFCWLGZKNWMD-XYJRDEOASA-N
XLogP2.89
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 170632031) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)[C@H](Nc1ccnc(C(F)(F)F)n1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is LYZFCWLGZKNWMD-XYJRDEOASA-N. The full InChI is InChI=1S/C19H25F3N4O3/c1-17(2,3)13(24-10-6-7-23-16(25-10)19(20,21)22)14(27)26-8-9-11(18(9,4)5)12(26)15(28)29/h6-7,9,11-13H,8H2,1-5H3,(H,28,29)(H,23,24,25)/t9-,11-,12-,13+/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 414.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 170632031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).