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

C27H18Cl2F3N7O5 — CID 118105839

IUPAC2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1Cl
InChIInChI=1S/C25H17Cl2N7O3.C2HF3O2/c26-14-4-6-20(33-12-29-31-32-33)18(10-14)13-8-15-5-7-21(34(15)22(35)9-13)24-28-11-19(30-24)16-2-1-3-17(23(16)27)25(36)37;3-2(4,5)1(6)7/h1-4,6,8-12,21H,5,7H2,(H,28,30)(H,36,37);(H,6,7)/t21-;/m0./s1
InChIKeyBDXVSJUAJRGLML-BOXHHOBZSA-N
MW648.39 g/mol
LogP5.05
Rot. Bonds5

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

2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 118105839) has the molecular formula C27H18Cl2F3N7O5 and a molecular weight of 648.39 g/mol. Its IUPAC name is 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID118105839
Molecular FormulaC27H18Cl2F3N7O5
Molecular Weight648.39 g/mol
Exact Mass647.07
IUPAC Name2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1Cl
InChIInChI=1S/C25H17Cl2N7O3.C2HF3O2/c26-14-4-6-20(33-12-29-31-32-33)18(10-14)13-8-15-5-7-21(34(15)22(35)9-13)24-28-11-19(30-24)16-2-1-3-17(23(16)27)25(36)37;3-2(4,5)1(6)7/h1-4,6,8-12,21H,5,7H2,(H,28,30)(H,36,37);(H,6,7)/t21-;/m0./s1
InChIKeyBDXVSJUAJRGLML-BOXHHOBZSA-N
XLogP5.05
TPSA168.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.39
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 118105839) is 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cccc(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1Cl.
What is the InChIKey of 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BDXVSJUAJRGLML-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H17Cl2N7O3.C2HF3O2/c26-14-4-6-20(33-12-29-31-32-33)18(10-14)13-8-15-5-7-21(34(15)22(35)9-13)24-28-11-19(30-24)16-2-1-3-17(23(16)27)25(36)37;3-2(4,5)1(6)7/h1-4,6,8-12,21H,5,7H2,(H,28,30)(H,36,37);(H,6,7)/t21-;/m0./s1.
What are the key properties of 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid?
2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 648.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118105839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).