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

C17H13F3N4O4S — CID 67313273

IUPAC2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cn(S(=O)(=O)c2cncc(F)c2)c(-c2cccnc2F)c1F
InChIInChI=1S/C17H13F3N4O4S/c18-11-6-12(8-21-7-11)29(27,28)24-9-10(3-5-23-17(25)26)14(19)15(24)13-2-1-4-22-16(13)20/h1-2,4,6-9,23H,3,5H2,(H,25,26)
InChIKeyJINAUDOKRQFGDM-UHFFFAOYSA-N
MW426.38 g/mol
LogP2.41
Rot. Bonds6

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

2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid (PubChem CID 67313273) has the molecular formula C17H13F3N4O4S and a molecular weight of 426.38 g/mol. Its IUPAC name is 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid
PubChem CID67313273
Molecular FormulaC17H13F3N4O4S
Molecular Weight426.38 g/mol
Exact Mass426.06
IUPAC Name2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cn(S(=O)(=O)c2cncc(F)c2)c(-c2cccnc2F)c1F
InChIInChI=1S/C17H13F3N4O4S/c18-11-6-12(8-21-7-11)29(27,28)24-9-10(3-5-23-17(25)26)14(19)15(24)13-2-1-4-22-16(13)20/h1-2,4,6-9,23H,3,5H2,(H,25,26)
InChIKeyJINAUDOKRQFGDM-UHFFFAOYSA-N
XLogP2.41
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
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-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid (CID 67313273) is 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid is O=C(O)NCCc1cn(S(=O)(=O)c2cncc(F)c2)c(-c2cccnc2F)c1F.
What is the InChIKey of 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid?
The InChIKey is JINAUDOKRQFGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4S/c18-11-6-12(8-21-7-11)29(27,28)24-9-10(3-5-23-17(25)26)14(19)15(24)13-2-1-4-22-16(13)20/h1-2,4,6-9,23H,3,5H2,(H,25,26).
What are the key properties of 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid?
2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid has a molecular weight of 426.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 67313273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).