2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid

C28H21ClF3N7O6 — CID 118106641

IUPAC2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)COc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1
InChIInChI=1S/C26H20ClN7O4.C2HF3O2/c27-17-3-7-22(33-14-29-31-32-33)20(11-17)16-9-18-4-8-23(34(18)24(35)10-16)26-28-12-21(30-26)15-1-5-19(6-2-15)38-13-25(36)37;3-2(4,5)1(6)7/h1-3,5-7,9-12,14,23H,4,8,13H2,(H,28,30)(H,36,37);(H,6,7)/t23-;/m0./s1
InChIKeyHCSFWTQCPSSXSQ-BQAIUKQQSA-N
MW643.97 g/mol
LogP4.17
Rot. Bonds7

About 2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118106641) has the molecular formula C28H21ClF3N7O6 and a molecular weight of 643.97 g/mol. Its IUPAC name is 2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID118106641
Molecular FormulaC28H21ClF3N7O6
Molecular Weight643.97 g/mol
Exact Mass643.12
IUPAC Name2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)COc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1
InChIInChI=1S/C26H20ClN7O4.C2HF3O2/c27-17-3-7-22(33-14-29-31-32-33)20(11-17)16-9-18-4-8-23(34(18)24(35)10-16)26-28-12-21(30-26)15-1-5-19(6-2-15)38-13-25(36)37;3-2(4,5)1(6)7/h1-3,5-7,9-12,14,23H,4,8,13H2,(H,28,30)(H,36,37);(H,6,7)/t23-;/m0./s1
InChIKeyHCSFWTQCPSSXSQ-BQAIUKQQSA-N
XLogP4.17
TPSA178.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.97
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 118106641) is 2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)COc1ccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1.
What is the InChIKey of 2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HCSFWTQCPSSXSQ-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H20ClN7O4.C2HF3O2/c27-17-3-7-22(33-14-29-31-32-33)20(11-17)16-9-18-4-8-23(34(18)24(35)10-16)26-28-12-21(30-26)15-1-5-19(6-2-15)38-13-25(36)37;3-2(4,5)1(6)7/h1-3,5-7,9-12,14,23H,4,8,13H2,(H,28,30)(H,36,37);(H,6,7)/t23-;/m0./s1.
What are the key properties of 2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 643.97 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118106641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).