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

C27H24FN5O5 — CID 51001041

IUPAC3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCC(=O)O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C27H24FN5O5/c1-16-2-7-21(28)22(12-16)33-27(37)32-18-3-5-19(6-4-18)38-20-8-10-29-24(14-20)23-13-17(15-31-23)26(36)30-11-9-25(34)35/h2-8,10,12-15,31H,9,11H2,1H3,(H,30,36)(H,34,35)(H2,32,33,37)
InChIKeyRFGSSZOLBKALKW-UHFFFAOYSA-N
MW517.52 g/mol
LogP5.17
Rot. Bonds9

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

3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid (PubChem CID 51001041) has the molecular formula C27H24FN5O5 and a molecular weight of 517.52 g/mol. Its IUPAC name is 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
PubChem CID51001041
Molecular FormulaC27H24FN5O5
Molecular Weight517.52 g/mol
Exact Mass517.18
IUPAC Name3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCC(=O)O)c[nH]4)c3)cc2)c1
InChIInChI=1S/C27H24FN5O5/c1-16-2-7-21(28)22(12-16)33-27(37)32-18-3-5-19(6-4-18)38-20-8-10-29-24(14-20)23-13-17(15-31-23)26(36)30-11-9-25(34)35/h2-8,10,12-15,31H,9,11H2,1H3,(H,30,36)(H,34,35)(H2,32,33,37)
InChIKeyRFGSSZOLBKALKW-UHFFFAOYSA-N
XLogP5.17
TPSA145.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.52
LogP ≤ 55.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid (CID 51001041) is 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCC(=O)O)c[nH]4)c3)cc2)c1.
What is the InChIKey of 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid?
The InChIKey is RFGSSZOLBKALKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5/c1-16-2-7-21(28)22(12-16)33-27(37)32-18-3-5-19(6-4-18)38-20-8-10-29-24(14-20)23-13-17(15-31-23)26(36)30-11-9-25(34)35/h2-8,10,12-15,31H,9,11H2,1H3,(H,30,36)(H,34,35)(H2,32,33,37).
What are the key properties of 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid?
3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid has a molecular weight of 517.52 g/mol, XLogP of 5.17, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 51001041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).