[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid

C18H16F2N4O4S — CID 67313140

IUPAC[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid
SMILESCc1cccnc1S(=O)(=O)n1cc(CN(C)C(=O)O)c(F)c1-c1cccnc1F
InChIInChI=1S/C18H16F2N4O4S/c1-11-5-3-8-22-17(11)29(27,28)24-10-12(9-23(2)18(25)26)14(19)15(24)13-6-4-7-21-16(13)20/h3-8,10H,9H2,1-2H3,(H,25,26)
InChIKeyUZJYDSOBEQJLMB-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.88
Rot. Bonds5

About [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid

[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 67313140) has the molecular formula C18H16F2N4O4S and a molecular weight of 422.41 g/mol. Its IUPAC name is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid
PubChem CID67313140
Molecular FormulaC18H16F2N4O4S
Molecular Weight422.41 g/mol
Exact Mass422.09
IUPAC Name[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid
SMILESCc1cccnc1S(=O)(=O)n1cc(CN(C)C(=O)O)c(F)c1-c1cccnc1F
InChIInChI=1S/C18H16F2N4O4S/c1-11-5-3-8-22-17(11)29(27,28)24-10-12(9-23(2)18(25)26)14(19)15(24)13-6-4-7-21-16(13)20/h3-8,10H,9H2,1-2H3,(H,25,26)
InChIKeyUZJYDSOBEQJLMB-UHFFFAOYSA-N
XLogP2.88
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.88
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 [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid (CID 67313140) is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid is Cc1cccnc1S(=O)(=O)n1cc(CN(C)C(=O)O)c(F)c1-c1cccnc1F.
What is the InChIKey of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is UZJYDSOBEQJLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O4S/c1-11-5-3-8-22-17(11)29(27,28)24-10-12(9-23(2)18(25)26)14(19)15(24)13-6-4-7-21-16(13)20/h3-8,10H,9H2,1-2H3,(H,25,26).
What are the key properties of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid?
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 422.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 67313140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).