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

C24H18F2N4O4 — CID 51001123

IUPAC5-[4-[3-fluoro-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)cc2F)c1
InChIInChI=1S/C24H18F2N4O4/c1-13-2-4-17(25)20(8-13)30-24(33)29-19-5-3-15(10-18(19)26)34-16-6-7-27-22(11-16)21-9-14(12-28-21)23(31)32/h2-12,28H,1H3,(H,31,32)(H2,29,30,33)
InChIKeyRQTUJEVHUXNSJU-UHFFFAOYSA-N
MW464.43 g/mol
LogP5.80
Rot. Bonds6

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

5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 51001123) has the molecular formula C24H18F2N4O4 and a molecular weight of 464.43 g/mol. Its IUPAC name is 5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
PubChem CID51001123
Molecular FormulaC24H18F2N4O4
Molecular Weight464.43 g/mol
Exact Mass464.13
IUPAC Name5-[4-[3-fluoro-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)cc2F)c1
InChIInChI=1S/C24H18F2N4O4/c1-13-2-4-17(25)20(8-13)30-24(33)29-19-5-3-15(10-18(19)26)34-16-6-7-27-22(11-16)21-9-14(12-28-21)23(31)32/h2-12,28H,1H3,(H,31,32)(H2,29,30,33)
InChIKeyRQTUJEVHUXNSJU-UHFFFAOYSA-N
XLogP5.80
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 51001123) is 5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-[3-fluoro-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)cc2F)c1.
What is the InChIKey of 5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is RQTUJEVHUXNSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O4/c1-13-2-4-17(25)20(8-13)30-24(33)29-19-5-3-15(10-18(19)26)34-16-6-7-27-22(11-16)21-9-14(12-28-21)23(31)32/h2-12,28H,1H3,(H,31,32)(H2,29,30,33).
What are the key properties of 5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 464.43 g/mol, XLogP of 5.80, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 51001123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).