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

C24H19FN4O4 — CID 67042509

IUPAC4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4c[nH]c(C(=O)O)c4)c3)cc2)c1
InChIInChI=1S/C24H19FN4O4/c1-14-2-7-19(25)21(10-14)29-24(32)28-16-3-5-17(6-4-16)33-18-8-9-26-20(12-18)15-11-22(23(30)31)27-13-15/h2-13,27H,1H3,(H,30,31)(H2,28,29,32)
InChIKeyVLJVJTAAVYMOSM-UHFFFAOYSA-N
MW446.44 g/mol
LogP5.66
Rot. Bonds6

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

4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 67042509) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid
PubChem CID67042509
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Name4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4c[nH]c(C(=O)O)c4)c3)cc2)c1
InChIInChI=1S/C24H19FN4O4/c1-14-2-7-19(25)21(10-14)29-24(32)28-16-3-5-17(6-4-16)33-18-8-9-26-20(12-18)15-11-22(23(30)31)27-13-15/h2-13,27H,1H3,(H,30,31)(H2,28,29,32)
InChIKeyVLJVJTAAVYMOSM-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 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid (CID 67042509) is 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4c[nH]c(C(=O)O)c4)c3)cc2)c1.
What is the InChIKey of 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is VLJVJTAAVYMOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c1-14-2-7-19(25)21(10-14)29-24(32)28-16-3-5-17(6-4-16)33-18-8-9-26-20(12-18)15-11-22(23(30)31)27-13-15/h2-13,27H,1H3,(H,30,31)(H2,28,29,32).
What are the key properties of 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid?
4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-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 4-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 67042509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).