2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid

C25H22FN5O4 — CID 67981747

IUPAC2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCn1cnc(CC(NC(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(=O)O)c1
InChIInChI=1S/C25H22FN5O4/c1-31-14-18(27-15-31)13-22(24(32)33)29-25(34)30-23-4-2-3-21(28-23)16-5-9-19(10-6-16)35-20-11-7-17(26)8-12-20/h2-12,14-15,22H,13H2,1H3,(H,32,33)(H2,28,29,30,34)
InChIKeyOGPGPKNNJUPJTK-UHFFFAOYSA-N
MW475.48 g/mol
LogP4.23
Rot. Bonds8

About 2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid

2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid (PubChem CID 67981747) has the molecular formula C25H22FN5O4 and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid
PubChem CID67981747
Molecular FormulaC25H22FN5O4
Molecular Weight475.48 g/mol
Exact Mass475.17
IUPAC Name2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCn1cnc(CC(NC(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(=O)O)c1
InChIInChI=1S/C25H22FN5O4/c1-31-14-18(27-15-31)13-22(24(32)33)29-25(34)30-23-4-2-3-21(28-23)16-5-9-19(10-6-16)35-20-11-7-17(26)8-12-20/h2-12,14-15,22H,13H2,1H3,(H,32,33)(H2,28,29,30,34)
InChIKeyOGPGPKNNJUPJTK-UHFFFAOYSA-N
XLogP4.23
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid?
The IUPAC name of 2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid (CID 67981747) is 2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for 2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid is Cn1cnc(CC(NC(=O)Nc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)C(=O)O)c1.
What is the InChIKey of 2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid?
The InChIKey is OGPGPKNNJUPJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4/c1-31-14-18(27-15-31)13-22(24(32)33)29-25(34)30-23-4-2-3-21(28-23)16-5-9-19(10-6-16)35-20-11-7-17(26)8-12-20/h2-12,14-15,22H,13H2,1H3,(H,32,33)(H2,28,29,30,34).
What are the key properties of 2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid?
2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid has a molecular weight of 475.48 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]carbamoylamino]-3-(1-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 67981747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).