2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid

C28H22F3N3O5S — CID 167505753

IUPAC2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid
SMILESC[C@@H](c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3S(C)(=O)=O)ccc2F)[nH]1)c1cccc(CC(=O)O)c1F
InChIInChI=1S/C28H22F3N3O5S/c1-14(17-5-3-4-15(25(17)31)10-24(35)36)23-13-33-28(34-23)19-11-16(6-7-20(19)29)39-26-21(30)12-22-18(8-9-32-22)27(26)40(2,37)38/h3-9,11-14,32H,10H2,1-2H3,(H,33,34)(H,35,36)/t14-/m1/s1
InChIKeySXYINUXNFWUDBC-CQSZACIVSA-N
MW569.56 g/mol
LogP5.95
Rot. Bonds8

About 2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid

2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid (PubChem CID 167505753) has the molecular formula C28H22F3N3O5S and a molecular weight of 569.56 g/mol. Its IUPAC name is 2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid
PubChem CID167505753
Molecular FormulaC28H22F3N3O5S
Molecular Weight569.56 g/mol
Exact Mass569.12
IUPAC Name2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid
SMILESC[C@@H](c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3S(C)(=O)=O)ccc2F)[nH]1)c1cccc(CC(=O)O)c1F
InChIInChI=1S/C28H22F3N3O5S/c1-14(17-5-3-4-15(25(17)31)10-24(35)36)23-13-33-28(34-23)19-11-16(6-7-20(19)29)39-26-21(30)12-22-18(8-9-32-22)27(26)40(2,37)38/h3-9,11-14,32H,10H2,1-2H3,(H,33,34)(H,35,36)/t14-/m1/s1
InChIKeySXYINUXNFWUDBC-CQSZACIVSA-N
XLogP5.95
TPSA125.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid (CID 167505753) is 2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid is C[C@@H](c1cnc(-c2cc(Oc3c(F)cc4[nH]ccc4c3S(C)(=O)=O)ccc2F)[nH]1)c1cccc(CC(=O)O)c1F.
What is the InChIKey of 2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid?
The InChIKey is SXYINUXNFWUDBC-CQSZACIVSA-N. The full InChI is InChI=1S/C28H22F3N3O5S/c1-14(17-5-3-4-15(25(17)31)10-24(35)36)23-13-33-28(34-23)19-11-16(6-7-20(19)29)39-26-21(30)12-22-18(8-9-32-22)27(26)40(2,37)38/h3-9,11-14,32H,10H2,1-2H3,(H,33,34)(H,35,36)/t14-/m1/s1.
What are the key properties of 2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid?
2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid has a molecular weight of 569.56 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[(1R)-1-[2-[2-fluoro-5-[(6-fluoro-4-methylsulfonyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 167505753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).