2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H24FN3O5 — CID 67129049

IUPAC2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C27H24FN3O5/c1-2-34-27-30-20-9-6-16(28)11-23(20)31(27)22-5-3-4-19-21(14-36-26(19)22)29-17-7-8-18-15(10-25(32)33)13-35-24(18)12-17/h3-9,11-12,15,21,29H,2,10,13-14H2,1H3,(H,32,33)/t15-,21+/m1/s1
InChIKeyZCQYZJKBTUJLNL-VFNWGFHPSA-N
MW489.50 g/mol
LogP5.06
Rot. Bonds7

About 2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 67129049) has the molecular formula C27H24FN3O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is 2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID67129049
Molecular FormulaC27H24FN3O5
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C27H24FN3O5/c1-2-34-27-30-20-9-6-16(28)11-23(20)31(27)22-5-3-4-19-21(14-36-26(19)22)29-17-7-8-18-15(10-25(32)33)13-35-24(18)12-17/h3-9,11-12,15,21,29H,2,10,13-14H2,1H3,(H,32,33)/t15-,21+/m1/s1
InChIKeyZCQYZJKBTUJLNL-VFNWGFHPSA-N
XLogP5.06
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Related Compounds

US10442772, Example 2-169-1
CID 118310540
(�) methyl 3-(6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanoate
CID 118310275
3-[6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoic acid
CID 118310310
US10442772, Example 2-171
CID 118310312
(�) 3-(6-methoxy-2-{[4-(trifluoromethoxy)phenyl]amino}-1-[(cis)-3,3,5-trimethylcyclohexyl]-1H-benzimidazol-5-yl)propanoic acid
CID 118310352
methyl 3-[6-methoxy-2-[4-(trifluoromethyl)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]propanoate
CID 118310505
US10442772, Example 2-168
CID 118310523
US10442772, Example 2-166-1
CID 118310546
2-[6-Methoxy-2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]acetic acid
CID 118314752
US10370339, Example 2-43
CID 124126000
US10370339, Example 2-46
CID 124126005
US10370339, Example 2-37
CID 124126031

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 67129049) is 2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-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-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCOc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@@H]2Nc1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is ZCQYZJKBTUJLNL-VFNWGFHPSA-N. The full InChI is InChI=1S/C27H24FN3O5/c1-2-34-27-30-20-9-6-16(28)11-23(20)31(27)22-5-3-4-19-21(14-36-26(19)22)29-17-7-8-18-15(10-25(32)33)13-35-24(18)12-17/h3-9,11-12,15,21,29H,2,10,13-14H2,1H3,(H,32,33)/t15-,21+/m1/s1.
What are the key properties of 2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 489.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(3R)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 67129049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).