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

C28H26FN5O5 — CID 51000960

IUPAC4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
SMILESCc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)O)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C28H26FN5O5/c1-17-4-2-5-19(12-17)33-28(38)34-23-8-7-20(14-22(23)29)39-21-9-11-30-25(15-21)24-13-18(16-32-24)27(37)31-10-3-6-26(35)36/h2,4-5,7-9,11-16,32H,3,6,10H2,1H3,(H,31,37)(H,35,36)(H2,33,34,38)
InChIKeyHMDJTYGHYRJJQE-UHFFFAOYSA-N
MW531.54 g/mol
LogP5.56
Rot. Bonds10

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

4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid (PubChem CID 51000960) has the molecular formula C28H26FN5O5 and a molecular weight of 531.54 g/mol. Its IUPAC name is 4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
PubChem CID51000960
Molecular FormulaC28H26FN5O5
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC Name4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
SMILESCc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)O)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C28H26FN5O5/c1-17-4-2-5-19(12-17)33-28(38)34-23-8-7-20(14-22(23)29)39-21-9-11-30-25(15-21)24-13-18(16-32-24)27(37)31-10-3-6-26(35)36/h2,4-5,7-9,11-16,32H,3,6,10H2,1H3,(H,31,37)(H,35,36)(H2,33,34,38)
InChIKeyHMDJTYGHYRJJQE-UHFFFAOYSA-N
XLogP5.56
TPSA145.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.54
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid (CID 51000960) is 4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid is Cc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)O)c[nH]4)c3)cc2F)c1.
What is the InChIKey of 4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid?
The InChIKey is HMDJTYGHYRJJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O5/c1-17-4-2-5-19(12-17)33-28(38)34-23-8-7-20(14-22(23)29)39-21-9-11-30-25(15-21)24-13-18(16-32-24)27(37)31-10-3-6-26(35)36/h2,4-5,7-9,11-16,32H,3,6,10H2,1H3,(H,31,37)(H,35,36)(H2,33,34,38).
What are the key properties of 4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid?
4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid has a molecular weight of 531.54 g/mol, XLogP of 5.56, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 51000960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).