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

C24H18FN3O4 — CID 51001626

IUPAC5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)c2cccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)c2)c1
InChIInChI=1S/C24H18FN3O4/c1-14-5-6-19(25)20(9-14)28-23(29)15-3-2-4-17(10-15)32-18-7-8-26-22(12-18)21-11-16(13-27-21)24(30)31/h2-13,27H,1H3,(H,28,29)(H,30,31)
InChIKeyIYDSQQHYVCHBKZ-UHFFFAOYSA-N
MW431.42 g/mol
LogP5.27
Rot. Bonds6

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

5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 51001626) has the molecular formula C24H18FN3O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
PubChem CID51001626
Molecular FormulaC24H18FN3O4
Molecular Weight431.42 g/mol
Exact Mass431.13
IUPAC Name5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)c2cccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)c2)c1
InChIInChI=1S/C24H18FN3O4/c1-14-5-6-19(25)20(9-14)28-23(29)15-3-2-4-17(10-15)32-18-7-8-26-22(12-18)21-11-16(13-27-21)24(30)31/h2-13,27H,1H3,(H,28,29)(H,30,31)
InChIKeyIYDSQQHYVCHBKZ-UHFFFAOYSA-N
XLogP5.27
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 51001626) is 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is Cc1ccc(F)c(NC(=O)c2cccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)c2)c1.
What is the InChIKey of 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is IYDSQQHYVCHBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4/c1-14-5-6-19(25)20(9-14)28-23(29)15-3-2-4-17(10-15)32-18-7-8-26-22(12-18)21-11-16(13-27-21)24(30)31/h2-13,27H,1H3,(H,28,29)(H,30,31).
What are the key properties of 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 431.42 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 51001626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).