2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C26H26FN3O4 — CID 70825070

IUPAC2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCCN(c1ccc(F)nc1)c1cccc2c1OCC2Nc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C26H26FN3O4/c1-2-10-30(18-7-9-24(27)28-13-18)22-5-3-4-20-21(15-34-26(20)22)29-17-6-8-19-16(11-25(31)32)14-33-23(19)12-17/h3-9,12-13,16,21,29H,2,10-11,14-15H2,1H3,(H,31,32)/t16-,21?/m1/s1
InChIKeyGBYZBWKQGAURCV-UJONTBEJSA-N
MW463.51 g/mol
LogP5.27
Rot. Bonds8

About 2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 70825070) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID70825070
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCCN(c1ccc(F)nc1)c1cccc2c1OCC2Nc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C26H26FN3O4/c1-2-10-30(18-7-9-24(27)28-13-18)22-5-3-4-20-21(15-34-26(20)22)29-17-6-8-19-16(11-25(31)32)14-33-23(19)12-17/h3-9,12-13,16,21,29H,2,10-11,14-15H2,1H3,(H,31,32)/t16-,21?/m1/s1
InChIKeyGBYZBWKQGAURCV-UJONTBEJSA-N
XLogP5.27
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]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-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 70825070) is 2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCCN(c1ccc(F)nc1)c1cccc2c1OCC2Nc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is GBYZBWKQGAURCV-UJONTBEJSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-2-10-30(18-7-9-24(27)28-13-18)22-5-3-4-20-21(15-34-26(20)22)29-17-6-8-19-16(11-25(31)32)14-33-23(19)12-17/h3-9,12-13,16,21,29H,2,10-11,14-15H2,1H3,(H,31,32)/t16-,21?/m1/s1.
What are the key properties of 2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 463.51 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 70825070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).