2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid

C22H24F2N4O4S — CID 67177941

IUPAC2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2cc(CN(CC(C)(C)C)C(=O)O)c(F)c2-c2cccnc2F)cn1
InChIInChI=1S/C22H24F2N4O4S/c1-14-7-8-16(10-26-14)33(31,32)28-12-15(11-27(21(29)30)13-22(2,3)4)18(23)19(28)17-6-5-9-25-20(17)24/h5-10,12H,11,13H2,1-4H3,(H,29,30)
InChIKeyINFZMGJTKYXOKX-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.29
Rot. Bonds6

About 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid

2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid (PubChem CID 67177941) has the molecular formula C22H24F2N4O4S and a molecular weight of 478.52 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid
PubChem CID67177941
Molecular FormulaC22H24F2N4O4S
Molecular Weight478.52 g/mol
Exact Mass478.15
IUPAC Name2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid
SMILESCc1ccc(S(=O)(=O)n2cc(CN(CC(C)(C)C)C(=O)O)c(F)c2-c2cccnc2F)cn1
InChIInChI=1S/C22H24F2N4O4S/c1-14-7-8-16(10-26-14)33(31,32)28-12-15(11-27(21(29)30)13-22(2,3)4)18(23)19(28)17-6-5-9-25-20(17)24/h5-10,12H,11,13H2,1-4H3,(H,29,30)
InChIKeyINFZMGJTKYXOKX-UHFFFAOYSA-N
XLogP4.29
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.29
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-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid?
The IUPAC name of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid (CID 67177941) is 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid is Cc1ccc(S(=O)(=O)n2cc(CN(CC(C)(C)C)C(=O)O)c(F)c2-c2cccnc2F)cn1.
What is the InChIKey of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid?
The InChIKey is INFZMGJTKYXOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4S/c1-14-7-8-16(10-26-14)33(31,32)28-12-15(11-27(21(29)30)13-22(2,3)4)18(23)19(28)17-6-5-9-25-20(17)24/h5-10,12H,11,13H2,1-4H3,(H,29,30).
What are the key properties of 2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid?
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid has a molecular weight of 478.52 g/mol, XLogP of 4.29, 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-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 67177941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).