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

C24H19FN4O4 — CID 51001287

IUPAC5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C24H19FN4O4/c1-14-2-7-19(25)20(10-14)29-24(32)28-16-3-5-17(6-4-16)33-18-8-9-26-22(12-18)21-11-15(13-27-21)23(30)31/h2-13,27H,1H3,(H,30,31)(H2,28,29,32)
InChIKeyBDTDDTOUVUTYCH-UHFFFAOYSA-N
MW446.44 g/mol
LogP5.66
Rot. Bonds6

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

5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 51001287) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
PubChem CID51001287
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Name5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C24H19FN4O4/c1-14-2-7-19(25)20(10-14)29-24(32)28-16-3-5-17(6-4-16)33-18-8-9-26-22(12-18)21-11-15(13-27-21)23(30)31/h2-13,27H,1H3,(H,30,31)(H2,28,29,32)
InChIKeyBDTDDTOUVUTYCH-UHFFFAOYSA-N
XLogP5.66
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 51001287) is 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)c1.
What is the InChIKey of 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is BDTDDTOUVUTYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c1-14-2-7-19(25)20(10-14)29-24(32)28-16-3-5-17(6-4-16)33-18-8-9-26-22(12-18)21-11-15(13-27-21)23(30)31/h2-13,27H,1H3,(H,30,31)(H2,28,29,32).
What are the key properties of 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 446.44 g/mol, XLogP of 5.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 51001287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).