(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C22H30FN5O2 — CID 167521589

IUPAC(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C#N)(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C)c1cncc(F)c1
InChIInChI=1S/C22H30FN5O2/c1-20(2,3)17(25)19(30)28-10-14-15(21(14,4)5)16(28)18(29)27-22(6,11-24)12-7-13(23)9-26-8-12/h7-9,14-17H,10,25H2,1-6H3,(H,27,29)/t14-,15-,16-,17+,22?/m0/s1
InChIKeyVMCIJGKDOVAMJN-QEOGJTNMSA-N
MW415.51 g/mol
LogP1.93
Rot. Bonds4

About (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167521589) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167521589
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC Name(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C#N)(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C)c1cncc(F)c1
InChIInChI=1S/C22H30FN5O2/c1-20(2,3)17(25)19(30)28-10-14-15(21(14,4)5)16(28)18(29)27-22(6,11-24)12-7-13(23)9-26-8-12/h7-9,14-17H,10,25H2,1-6H3,(H,27,29)/t14-,15-,16-,17+,22?/m0/s1
InChIKeyVMCIJGKDOVAMJN-QEOGJTNMSA-N
XLogP1.93
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-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)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167521589) is (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C#N)(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C)c1cncc(F)c1.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is VMCIJGKDOVAMJN-QEOGJTNMSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-20(2,3)17(25)19(30)28-10-14-15(21(14,4)5)16(28)18(29)27-22(6,11-24)12-7-13(23)9-26-8-12/h7-9,14-17H,10,25H2,1-6H3,(H,27,29)/t14-,15-,16-,17+,22?/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 415.51 g/mol, XLogP of 1.93, 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)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyano-1-(5-fluoro-3-pyridinyl)ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167521589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).