5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid

C24H17F2N3O4 — CID 51001540

IUPAC5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)c2)c1
InChIInChI=1S/C24H17F2N3O4/c1-13-2-4-17(25)19(8-13)29-23(30)14-3-5-18(26)22(10-14)33-16-6-7-27-21(11-16)20-9-15(12-28-20)24(31)32/h2-12,28H,1H3,(H,29,30)(H,31,32)
InChIKeyAWKDINURSDINTB-UHFFFAOYSA-N
MW449.41 g/mol
LogP5.41
Rot. Bonds6

About 5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid

5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 51001540) has the molecular formula C24H17F2N3O4 and a molecular weight of 449.41 g/mol. Its IUPAC name is 5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
PubChem CID51001540
Molecular FormulaC24H17F2N3O4
Molecular Weight449.41 g/mol
Exact Mass449.12
IUPAC Name5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)c2)c1
InChIInChI=1S/C24H17F2N3O4/c1-13-2-4-17(25)19(8-13)29-23(30)14-3-5-18(26)22(10-14)33-16-6-7-27-21(11-16)20-9-15(12-28-20)24(31)32/h2-12,28H,1H3,(H,29,30)(H,31,32)
InChIKeyAWKDINURSDINTB-UHFFFAOYSA-N
XLogP5.41
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.41
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 51001540) is 5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is Cc1ccc(F)c(NC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)c2)c1.
What is the InChIKey of 5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is AWKDINURSDINTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O4/c1-13-2-4-17(25)19(8-13)29-23(30)14-3-5-18(26)22(10-14)33-16-6-7-27-21(11-16)20-9-15(12-28-20)24(31)32/h2-12,28H,1H3,(H,29,30)(H,31,32).
What are the key properties of 5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 449.41 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 51001540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).