2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid

C23H23FN4O5S2 — CID 67398446

IUPAC2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(-c3ccno3)s2)c1)C(=O)O
InChIInChI=1S/C23H23FN4O5S2/c1-23(2,3)14-27(22(29)30)12-15-11-17(16-5-4-9-25-21(16)24)28(13-15)35(31,32)20-7-6-19(34-20)18-8-10-26-33-18/h4-11,13H,12,14H2,1-3H3,(H,29,30)
InChIKeyXLVUWYPJRUJLFL-UHFFFAOYSA-N
MW518.59 g/mol
LogP5.17
Rot. Bonds7

About 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid

2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid (PubChem CID 67398446) has the molecular formula C23H23FN4O5S2 and a molecular weight of 518.59 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid
PubChem CID67398446
Molecular FormulaC23H23FN4O5S2
Molecular Weight518.59 g/mol
Exact Mass518.11
IUPAC Name2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(-c3ccno3)s2)c1)C(=O)O
InChIInChI=1S/C23H23FN4O5S2/c1-23(2,3)14-27(22(29)30)12-15-11-17(16-5-4-9-25-21(16)24)28(13-15)35(31,32)20-7-6-19(34-20)18-8-10-26-33-18/h4-11,13H,12,14H2,1-3H3,(H,29,30)
InChIKeyXLVUWYPJRUJLFL-UHFFFAOYSA-N
XLogP5.17
TPSA118.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid (CID 67398446) is 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid is CC(C)(C)CN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2ccc(-c3ccno3)s2)c1)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid?
The InChIKey is XLVUWYPJRUJLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O5S2/c1-23(2,3)14-27(22(29)30)12-15-11-17(16-5-4-9-25-21(16)24)28(13-15)35(31,32)20-7-6-19(34-20)18-8-10-26-33-18/h4-11,13H,12,14H2,1-3H3,(H,29,30).
What are the key properties of 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid has a molecular weight of 518.59 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylpyrrol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 67398446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).