2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

C35H37FN2O4 — CID 171558357

IUPAC2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(C4CCC4C4CCC4C4CCC4)oc23)c1F
InChIInChI=1S/C35H37FN2O4/c36-34-28(12-13-38-30(34)18-37)29-15-20(19-41-31-7-2-1-4-22(31)17-33(39)40)14-23-16-32(42-35(23)29)27-11-10-26(27)25-9-8-24(25)21-5-3-6-21/h1-2,4,7,12-16,21,24-27H,3,5-6,8-11,17-19,37H2,(H,39,40)
InChIKeyODTTWOFTNJDSAT-UHFFFAOYSA-N
MW568.69 g/mol
LogP7.62
Rot. Bonds10

About 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid

2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (PubChem CID 171558357) has the molecular formula C35H37FN2O4 and a molecular weight of 568.69 g/mol. Its IUPAC name is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
PubChem CID171558357
Molecular FormulaC35H37FN2O4
Molecular Weight568.69 g/mol
Exact Mass568.27
IUPAC Name2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
SMILESNCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(C4CCC4C4CCC4C4CCC4)oc23)c1F
InChIInChI=1S/C35H37FN2O4/c36-34-28(12-13-38-30(34)18-37)29-15-20(19-41-31-7-2-1-4-22(31)17-33(39)40)14-23-16-32(42-35(23)29)27-11-10-26(27)25-9-8-24(25)21-5-3-6-21/h1-2,4,7,12-16,21,24-27H,3,5-6,8-11,17-19,37H2,(H,39,40)
InChIKeyODTTWOFTNJDSAT-UHFFFAOYSA-N
XLogP7.62
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

Pelecopan
CID 139560984
2-[2-[[7-[2-(Aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559810
2-[4-Acetamido-2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139559932
Ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-benzofuran-5-yl]methoxy]-3-fluorophenyl]acetate
CID 139559961
2-[2-[[7-[3-(Aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]acetic acid
CID 139560055
Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139560255
2-[2-[[7-[2-(Aminomethyl)-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetic acid
CID 139560260
2-[2-[[7-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid
CID 139560262
2-[2-[[7-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560283
Ethyl 2-[2-[[7-[2-(aminomethyl)-4-pyridinyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-fluorophenyl]acetate
CID 139560304
Ethyl 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-4-fluoro-1-benzofuran-5-yl]methoxy]-4-methoxyphenyl]acetate
CID 139560319
2-[2-[[7-[2-(Aminomethyl)pyridin-4-yl]-3-(trifluoromethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560323

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid (CID 171558357) is 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is NCc1nccc(-c2cc(COc3ccccc3CC(=O)O)cc3cc(C4CCC4C4CCC4C4CCC4)oc23)c1F.
What is the InChIKey of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
The InChIKey is ODTTWOFTNJDSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN2O4/c36-34-28(12-13-38-30(34)18-37)29-15-20(19-41-31-7-2-1-4-22(31)17-33(39)40)14-23-16-32(42-35(23)29)27-11-10-26(27)25-9-8-24(25)21-5-3-6-21/h1-2,4,7,12-16,21,24-27H,3,5-6,8-11,17-19,37H2,(H,39,40).
What are the key properties of 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid?
2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid has a molecular weight of 568.69 g/mol, XLogP of 7.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-2-[2-(2-cyclobutylcyclobutyl)cyclobutyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 171558357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).