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

C28H25F2N5O5 — CID 51000959

IUPAC4-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)O)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C28H25F2N5O5/c1-16-4-6-20(29)23(11-16)35-28(39)34-22-7-5-18(13-21(22)30)40-19-8-10-31-25(14-19)24-12-17(15-33-24)27(38)32-9-2-3-26(36)37/h4-8,10-15,33H,2-3,9H2,1H3,(H,32,38)(H,36,37)(H2,34,35,39)
InChIKeyCJHIKUXWIQORDE-UHFFFAOYSA-N
MW549.53 g/mol
LogP5.69
Rot. Bonds10

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

4-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid (PubChem CID 51000959) has the molecular formula C28H25F2N5O5 and a molecular weight of 549.53 g/mol. Its IUPAC name is 4-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
PubChem CID51000959
Molecular FormulaC28H25F2N5O5
Molecular Weight549.53 g/mol
Exact Mass549.18
IUPAC Name4-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCC(=O)O)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C28H25F2N5O5/c1-16-4-6-20(29)23(11-16)35-28(39)34-22-7-5-18(13-21(22)30)40-19-8-10-31-25(14-19)24-12-17(15-33-24)27(38)32-9-2-3-26(36)37/h4-8,10-15,33H,2-3,9H2,1H3,(H,32,38)(H,36,37)(H2,34,35,39)
InChIKeyCJHIKUXWIQORDE-UHFFFAOYSA-N
XLogP5.69
TPSA145.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.53
LogP ≤ 55.69
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-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid (CID 51000959) is 4-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid is Cc1ccc(F)c(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-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid?
The InChIKey is CJHIKUXWIQORDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O5/c1-16-4-6-20(29)23(11-16)35-28(39)34-22-7-5-18(13-21(22)30)40-19-8-10-31-25(14-19)24-12-17(15-33-24)27(38)32-9-2-3-26(36)37/h4-8,10-15,33H,2-3,9H2,1H3,(H,32,38)(H,36,37)(H2,34,35,39).
What are the key properties of 4-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid?
4-[[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid has a molecular weight of 549.53 g/mol, XLogP of 5.69, 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-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 51000959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).