4-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 118105832

IUPAC4-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)c1ccc(Cl)c(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1
InChIInChI=1S/C25H17Cl2N7O3.C2HF3O2/c26-15-2-5-21(33-12-29-31-32-33)17(10-15)14-7-16-3-6-22(34(16)23(35)9-14)24-28-11-20(30-24)18-8-13(25(36)37)1-4-19(18)27;3-2(4,5)1(6)7/h1-2,4-5,7-12,22H,3,6H2,(H,28,30)(H,36,37);(H,6,7)/t22-;/m0./s1
InChIKeyRLCSUQIOAMVGSU-FTBISJDPSA-N
MW648.39 g/mol
LogP5.05
Rot. Bonds5

About 4-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

4-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 118105832) has the molecular formula C27H18Cl2F3N7O5 and a molecular weight of 648.39 g/mol. Its IUPAC name is 4-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 Name4-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 CID118105832
Molecular FormulaC27H18Cl2F3N7O5
Molecular Weight648.39 g/mol
Exact Mass647.07
IUPAC Name4-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)c1ccc(Cl)c(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1
InChIInChI=1S/C25H17Cl2N7O3.C2HF3O2/c26-15-2-5-21(33-12-29-31-32-33)17(10-15)14-7-16-3-6-22(34(16)23(35)9-14)24-28-11-20(30-24)18-8-13(25(36)37)1-4-19(18)27;3-2(4,5)1(6)7/h1-2,4-5,7-12,22H,3,6H2,(H,28,30)(H,36,37);(H,6,7)/t22-;/m0./s1
InChIKeyRLCSUQIOAMVGSU-FTBISJDPSA-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 4-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

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Related Compounds

N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1H-quinolin-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanamide
CID 57976360
methyl (12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaene-4-carboxylate
CID 68079786
(12E,15S)-15-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaene-4-carboxylic acid
CID 68083316
US20230295157, Example 182
CID 162681147
US20230295157, Example 373
CID 162684076
US20230295157, Example 107
CID 162684558
US20230295157, Example 34
CID 162684619
US20230295157, Example 58
CID 162684663
US20230295157, Example 54
CID 169058542
US20230295157, Example 196
CID 169058543
4-(2-{(3S)-7-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]-5-oxo-1,2,3,5-tetrahydro-3-indolizinyl}-1H-imidazol-5-yl)-3-fluoro-2-thiophenecarboxylic acid
CID 89651408
2-[(1S)-1-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-oxo-1-pyridinyl]-2-(4-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid
CID 118871441

Frequently Asked Questions

What is the IUPAC name of 4-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 4-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 118105832) is 4-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 4-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 4-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)c1ccc(Cl)c(-c2cnc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)c1.
What is the InChIKey of 4-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 RLCSUQIOAMVGSU-FTBISJDPSA-N. The full InChI is InChI=1S/C25H17Cl2N7O3.C2HF3O2/c26-15-2-5-21(33-12-29-31-32-33)17(10-15)14-7-16-3-6-22(34(16)23(35)9-14)24-28-11-20(30-24)18-8-13(25(36)37)1-4-19(18)27;3-2(4,5)1(6)7/h1-2,4-5,7-12,22H,3,6H2,(H,28,30)(H,36,37);(H,6,7)/t22-;/m0./s1.
What are the key properties of 4-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?
4-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 4-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 118105832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).