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

C26H28FN3O3 — CID 68758713

IUPAC2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCC(Nc1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C)c1ccc(F)cn1
InChIInChI=1S/C26H28FN3O3/c1-3-22(24-10-7-19(27)14-29-24)30-23-6-4-5-17(16(23)2)13-28-20-8-9-21-18(11-26(31)32)15-33-25(21)12-20/h4-10,12,14,18,22,28,30H,3,11,13,15H2,1-2H3,(H,31,32)/t18-,22?/m1/s1
InChIKeyVNGYTPBNRKZJOT-ZZWBGTBQSA-N
MW449.53 g/mol
LogP5.66
Rot. Bonds9

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

2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 68758713) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID68758713
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCC(Nc1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C)c1ccc(F)cn1
InChIInChI=1S/C26H28FN3O3/c1-3-22(24-10-7-19(27)14-29-24)30-23-6-4-5-17(16(23)2)13-28-20-8-9-21-18(11-26(31)32)15-33-25(21)12-20/h4-10,12,14,18,22,28,30H,3,11,13,15H2,1-2H3,(H,31,32)/t18-,22?/m1/s1
InChIKeyVNGYTPBNRKZJOT-ZZWBGTBQSA-N
XLogP5.66
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 68758713) is 2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCC(Nc1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C)c1ccc(F)cn1.
What is the InChIKey of 2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is VNGYTPBNRKZJOT-ZZWBGTBQSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-3-22(24-10-7-19(27)14-29-24)30-23-6-4-5-17(16(23)2)13-28-20-8-9-21-18(11-26(31)32)15-33-25(21)12-20/h4-10,12,14,18,22,28,30H,3,11,13,15H2,1-2H3,(H,31,32)/t18-,22?/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 449.53 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 68758713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).