2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

C27H24F3N3O5 — CID 87280678

IUPAC2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCc1ccc(Nc2cccc3c2OC[C@H]3N(C(=O)C(F)(F)F)c2ccc3c(c2)OC[C@H]3C(C)C(=O)O)cn1
InChIInChI=1S/C27H24F3N3O5/c1-14-6-7-16(11-31-14)32-21-5-3-4-19-22(13-38-24(19)21)33(26(36)27(28,29)30)17-8-9-18-20(15(2)25(34)35)12-37-23(18)10-17/h3-11,15,20,22,32H,12-13H2,1-2H3,(H,34,35)/t15?,20-,22+/m0/s1
InChIKeyOVUGEEUPGIYTDG-DIUPPUJESA-N
MW527.50 g/mol
LogP5.36
Rot. Bonds6

About 2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 87280678) has the molecular formula C27H24F3N3O5 and a molecular weight of 527.50 g/mol. Its IUPAC name is 2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
PubChem CID87280678
Molecular FormulaC27H24F3N3O5
Molecular Weight527.50 g/mol
Exact Mass527.17
IUPAC Name2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCc1ccc(Nc2cccc3c2OC[C@H]3N(C(=O)C(F)(F)F)c2ccc3c(c2)OC[C@H]3C(C)C(=O)O)cn1
InChIInChI=1S/C27H24F3N3O5/c1-14-6-7-16(11-31-14)32-21-5-3-4-19-22(13-38-24(19)21)33(26(36)27(28,29)30)17-8-9-18-20(15(2)25(34)35)12-37-23(18)10-17/h3-11,15,20,22,32H,12-13H2,1-2H3,(H,34,35)/t15?,20-,22+/m0/s1
InChIKeyOVUGEEUPGIYTDG-DIUPPUJESA-N
XLogP5.36
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate
CID 66638220
tert-butyl N-[(2R)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate
CID 66638221
tert-butyl N-[(2S)-3-[2,3-dihydro-1-benzofuran-6-yl-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-3-oxo-2-phenylpropyl]carbamate
CID 66638222
[(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 67129384
2-[(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 68008314
[(3S)-6-({(3S)-7-[(5-fluoropyridin-2-yl)(propyl)amino]-2,3-dihydro-1-benzofuran-3-yl}amino)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 68008722
2-[(3S)-6-[[3-(6-methoxypyridin-3-yl)-2-methyl-4-(trifluoromethyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 68757052
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
[(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 68758567
2-[(3S)-6-[[3-[1-(5-fluoro-2-pyridinyl)propylamino]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 68758713
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
2-[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 77385457

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 87280678) is 2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is Cc1ccc(Nc2cccc3c2OC[C@H]3N(C(=O)C(F)(F)F)c2ccc3c(c2)OC[C@H]3C(C)C(=O)O)cn1.
What is the InChIKey of 2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The InChIKey is OVUGEEUPGIYTDG-DIUPPUJESA-N. The full InChI is InChI=1S/C27H24F3N3O5/c1-14-6-7-16(11-31-14)32-21-5-3-4-19-22(13-38-24(19)21)33(26(36)27(28,29)30)17-8-9-18-20(15(2)25(34)35)12-37-23(18)10-17/h3-11,15,20,22,32H,12-13H2,1-2H3,(H,34,35)/t15?,20-,22+/m0/s1.
What are the key properties of 2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid has a molecular weight of 527.50 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(3S)-7-[(6-methyl-3-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 87280678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).