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

C26H26FN3O4 — CID 68758566

IUPAC2-[(3S)-6-[[(3S)-7-[1-(6-fluoro-3-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCC(Nc1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)O)c1ccc(F)nc1
InChIInChI=1S/C26H26FN3O4/c1-2-20(15-6-9-24(27)28-12-15)30-21-5-3-4-19-22(14-34-26(19)21)29-17-7-8-18-16(10-25(31)32)13-33-23(18)11-17/h3-9,11-12,16,20,22,29-30H,2,10,13-14H2,1H3,(H,31,32)/t16-,20?,22-/m1/s1
InChIKeyNNRUKGLQUWQQDI-UBOWHSQYSA-N
MW463.51 g/mol
LogP5.28
Rot. Bonds8

About 2-[(3S)-6-[[(3S)-7-[1-(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-[[(3S)-7-[1-(6-fluoro-3-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 68758566) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[(3S)-6-[[(3S)-7-[1-(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-[[(3S)-7-[1-(6-fluoro-3-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID68758566
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name2-[(3S)-6-[[(3S)-7-[1-(6-fluoro-3-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCC(Nc1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)O)c1ccc(F)nc1
InChIInChI=1S/C26H26FN3O4/c1-2-20(15-6-9-24(27)28-12-15)30-21-5-3-4-19-22(14-34-26(19)21)29-17-7-8-18-16(10-25(31)32)13-33-23(18)11-17/h3-9,11-12,16,20,22,29-30H,2,10,13-14H2,1H3,(H,31,32)/t16-,20?,22-/m1/s1
InChIKeyNNRUKGLQUWQQDI-UBOWHSQYSA-N
XLogP5.28
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S)-6-[[(3S)-7-[1-(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-[[(3S)-7-[1-(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-[[(3S)-7-[1-(6-fluoro-3-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 68758566) is 2-[(3S)-6-[[(3S)-7-[1-(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-[[(3S)-7-[1-(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-[[(3S)-7-[1-(6-fluoro-3-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCC(Nc1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)O)c1ccc(F)nc1.
What is the InChIKey of 2-[(3S)-6-[[(3S)-7-[1-(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 NNRUKGLQUWQQDI-UBOWHSQYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-2-20(15-6-9-24(27)28-12-15)30-21-5-3-4-19-22(14-34-26(19)21)29-17-7-8-18-16(10-25(31)32)13-33-23(18)11-17/h3-9,11-12,16,20,22,29-30H,2,10,13-14H2,1H3,(H,31,32)/t16-,20?,22-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(3S)-7-[1-(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-[[(3S)-7-[1-(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 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(3S)-7-[1-(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 68758566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).