2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid

C27H27FN2O4 — CID 53321816

IUPAC2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(-c2ccc(F)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIInChI=1S/C27H27FN2O4/c1-3-30(27(33)18-5-6-18)16-20-14-19(24-10-8-21(28)15-29-24)7-9-22(20)23-12-17(13-26(31)32)4-11-25(23)34-2/h4,7-12,14-15,18H,3,5-6,13,16H2,1-2H3,(H,31,32)
InChIKeyPQOBPLIIADMJMH-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.95
Rot. Bonds9

About 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 53321816) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID53321816
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(-c2ccc(F)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIInChI=1S/C27H27FN2O4/c1-3-30(27(33)18-5-6-18)16-20-14-19(24-10-8-21(28)15-29-24)7-9-22(20)23-12-17(13-26(31)32)4-11-25(23)34-2/h4,7-12,14-15,18H,3,5-6,13,16H2,1-2H3,(H,31,32)
InChIKeyPQOBPLIIADMJMH-UHFFFAOYSA-N
XLogP4.95
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid (CID 53321816) is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(-c2ccc(F)cn2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is PQOBPLIIADMJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-3-30(27(33)18-5-6-18)16-20-14-19(24-10-8-21(28)15-29-24)7-9-22(20)23-12-17(13-26(31)32)4-11-25(23)34-2/h4,7-12,14-15,18H,3,5-6,13,16H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 462.52 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-(5-fluoro-2-pyridinyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 53321816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).