2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid

C20H26F2N4O5S — CID 67396951

IUPAC2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cn(S(=O)(=O)N2CCOCC2)c(-c2cccnc2F)c1F)C(=O)O
InChIInChI=1S/C20H26F2N4O5S/c1-20(2,3)13-24(19(27)28)11-14-12-26(32(29,30)25-7-9-31-10-8-25)17(16(14)21)15-5-4-6-23-18(15)22/h4-6,12H,7-11,13H2,1-3H3,(H,27,28)
InChIKeyYBDBUXOGWPFWEY-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.78
Rot. Bonds6

About 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid

2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid (PubChem CID 67396951) has the molecular formula C20H26F2N4O5S and a molecular weight of 472.51 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
PubChem CID67396951
Molecular FormulaC20H26F2N4O5S
Molecular Weight472.51 g/mol
Exact Mass472.16
IUPAC Name2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)CN(Cc1cn(S(=O)(=O)N2CCOCC2)c(-c2cccnc2F)c1F)C(=O)O
InChIInChI=1S/C20H26F2N4O5S/c1-20(2,3)13-24(19(27)28)11-14-12-26(32(29,30)25-7-9-31-10-8-25)17(16(14)21)15-5-4-6-23-18(15)22/h4-6,12H,7-11,13H2,1-3H3,(H,27,28)
InChIKeyYBDBUXOGWPFWEY-UHFFFAOYSA-N
XLogP2.78
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid (CID 67396951) is 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid is CC(C)(C)CN(Cc1cn(S(=O)(=O)N2CCOCC2)c(-c2cccnc2F)c1F)C(=O)O.
What is the InChIKey of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid?
The InChIKey is YBDBUXOGWPFWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O5S/c1-20(2,3)13-24(19(27)28)11-14-12-26(32(29,30)25-7-9-31-10-8-25)17(16(14)21)15-5-4-6-23-18(15)22/h4-6,12H,7-11,13H2,1-3H3,(H,27,28).
What are the key properties of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid has a molecular weight of 472.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 67396951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).