3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid

C22H21FN2O5 — CID 90095496

IUPAC3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESCCc1occc1-c1nc(C(=O)NC(CC(=O)O)c2ccccc2F)ccc1OC
InChIInChI=1S/C22H21FN2O5/c1-3-18-14(10-11-30-18)21-19(29-2)9-8-16(24-21)22(28)25-17(12-20(26)27)13-6-4-5-7-15(13)23/h4-11,17H,3,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyANXXOBFELWXLFG-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.00
Rot. Bonds8

About 3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid

3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid (PubChem CID 90095496) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is 3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
PubChem CID90095496
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESCCc1occc1-c1nc(C(=O)NC(CC(=O)O)c2ccccc2F)ccc1OC
InChIInChI=1S/C22H21FN2O5/c1-3-18-14(10-11-30-18)21-19(29-2)9-8-16(24-21)22(28)25-17(12-20(26)27)13-6-4-5-7-15(13)23/h4-11,17H,3,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyANXXOBFELWXLFG-UHFFFAOYSA-N
XLogP4.00
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid (CID 90095496) is 3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid is CCc1occc1-c1nc(C(=O)NC(CC(=O)O)c2ccccc2F)ccc1OC.
What is the InChIKey of 3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
The InChIKey is ANXXOBFELWXLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-3-18-14(10-11-30-18)21-19(29-2)9-8-16(24-21)22(28)25-17(12-20(26)27)13-6-4-5-7-15(13)23/h4-11,17H,3,12H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid has a molecular weight of 412.42 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid is sourced from PubChem (CID 90095496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).