(2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C21H25FN4O5S — CID 126651203

IUPAC(2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#CC#CC3CN(CCF)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H25FN4O5S/c1-21(19(27)23-29,32(2,30)31)7-9-25-15-18-11-16(14-26(18)20(25)28)5-3-4-6-17-12-24(13-17)10-8-22/h11,14,17,29H,7-10,12-13,15H2,1-2H3,(H,23,27)/t21-/m1/s1
InChIKeyAPPPIBHSMMZCLT-OAQYLSRUSA-N
MW464.52 g/mol
LogP0.23
Rot. Bonds7

About (2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 126651203) has the molecular formula C21H25FN4O5S and a molecular weight of 464.52 g/mol. Its IUPAC name is (2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID126651203
Molecular FormulaC21H25FN4O5S
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC Name(2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#CC#CC3CN(CCF)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H25FN4O5S/c1-21(19(27)23-29,32(2,30)31)7-9-25-15-18-11-16(14-26(18)20(25)28)5-3-4-6-17-12-24(13-17)10-8-22/h11,14,17,29H,7-10,12-13,15H2,1-2H3,(H,23,27)/t21-/m1/s1
InChIKeyAPPPIBHSMMZCLT-OAQYLSRUSA-N
XLogP0.23
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 126651203) is (2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCN1Cc2cc(C#CC#CC3CN(CCF)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is APPPIBHSMMZCLT-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25FN4O5S/c1-21(19(27)23-29,32(2,30)31)7-9-25-15-18-11-16(14-26(18)20(25)28)5-3-4-6-17-12-24(13-17)10-8-22/h11,14,17,29H,7-10,12-13,15H2,1-2H3,(H,23,27)/t21-/m1/s1.
What are the key properties of (2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 464.52 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 126651203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).