2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C25H21F4N3O4 — CID 88549684

IUPAC2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1c(CN(C(=O)C(F)(F)F)c2ccc3c(c2)OC[C@H]3CC(=O)O)cccc1Nc1ccc(F)cn1
InChIInChI=1S/C25H21F4N3O4/c1-14-15(3-2-4-20(14)31-22-8-5-17(26)11-30-22)12-32(24(35)25(27,28)29)18-6-7-19-16(9-23(33)34)13-36-21(19)10-18/h2-8,10-11,16H,9,12-13H2,1H3,(H,30,31)(H,33,34)/t16-/m1/s1
InChIKeyYOZKNYMXSQMBOB-MRXNPFEDSA-N
MW503.45 g/mol
LogP5.32
Rot. Bonds7

About 2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 88549684) has the molecular formula C25H21F4N3O4 and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID88549684
Molecular FormulaC25H21F4N3O4
Molecular Weight503.45 g/mol
Exact Mass503.15
IUPAC Name2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1c(CN(C(=O)C(F)(F)F)c2ccc3c(c2)OC[C@H]3CC(=O)O)cccc1Nc1ccc(F)cn1
InChIInChI=1S/C25H21F4N3O4/c1-14-15(3-2-4-20(14)31-22-8-5-17(26)11-30-22)12-32(24(35)25(27,28)29)18-6-7-19-16(9-23(33)34)13-36-21(19)10-18/h2-8,10-11,16H,9,12-13H2,1H3,(H,30,31)(H,33,34)/t16-/m1/s1
InChIKeyYOZKNYMXSQMBOB-MRXNPFEDSA-N
XLogP5.32
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)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-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 88549684) is 2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1c(CN(C(=O)C(F)(F)F)c2ccc3c(c2)OC[C@H]3CC(=O)O)cccc1Nc1ccc(F)cn1.
What is the InChIKey of 2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is YOZKNYMXSQMBOB-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H21F4N3O4/c1-14-15(3-2-4-20(14)31-22-8-5-17(26)11-30-22)12-32(24(35)25(27,28)29)18-6-7-19-16(9-23(33)34)13-36-21(19)10-18/h2-8,10-11,16H,9,12-13H2,1H3,(H,30,31)(H,33,34)/t16-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 503.45 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-[(5-fluoro-2-pyridinyl)amino]-2-methylphenyl]methyl-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 88549684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).