4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C24H29FN4O6S — CID 135315366

IUPAC4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCC(CCN1Cc2cc(C#CC#CC3(F)CNC3)cn2C1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C24H29FN4O6S/c1-23(36(2,32)33,21(30)27-35-20-8-4-6-12-34-20)10-11-28-15-19-13-18(14-29(19)22(28)31)7-3-5-9-24(25)16-26-17-24/h13-14,20,26H,4,6,8,10-12,15-17H2,1-2H3,(H,27,30)
InChIKeySQLMGZWKGBGSLJ-UHFFFAOYSA-N
MW520.58 g/mol
LogP0.71
Rot. Bonds7

About 4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 135315366) has the molecular formula C24H29FN4O6S and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID135315366
Molecular FormulaC24H29FN4O6S
Molecular Weight520.58 g/mol
Exact Mass520.18
IUPAC Name4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCC(CCN1Cc2cc(C#CC#CC3(F)CNC3)cn2C1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C24H29FN4O6S/c1-23(36(2,32)33,21(30)27-35-20-8-4-6-12-34-20)10-11-28-15-19-13-18(14-29(19)22(28)31)7-3-5-9-24(25)16-26-17-24/h13-14,20,26H,4,6,8,10-12,15-17H2,1-2H3,(H,27,30)
InChIKeySQLMGZWKGBGSLJ-UHFFFAOYSA-N
XLogP0.71
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of 4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 135315366) is 4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for 4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for 4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is CC(CCN1Cc2cc(C#CC#CC3(F)CNC3)cn2C1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of 4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is SQLMGZWKGBGSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O6S/c1-23(36(2,32)33,21(30)27-35-20-8-4-6-12-34-20)10-11-28-15-19-13-18(14-29(19)22(28)31)7-3-5-9-24(25)16-26-17-24/h13-14,20,26H,4,6,8,10-12,15-17H2,1-2H3,(H,27,30).
What are the key properties of 4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 520.58 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(3-fluoroazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 135315366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).