6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C26H18ClF3N8O5 — CID 118105808

IUPAC6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic 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)n1
InChIInChI=1S/C24H17ClN8O3.C2HF3O2/c25-14-4-6-20(32-12-27-30-31-32)16(10-14)13-8-15-5-7-21(33(15)22(34)9-13)23-26-11-19(29-23)17-2-1-3-18(28-17)24(35)36;3-2(4,5)1(6)7/h1-4,6,8-12,21H,5,7H2,(H,26,29)(H,35,36);(H,6,7)/t21-;/m0./s1
InChIKeyIHOFFTMBZJCGBQ-BOXHHOBZSA-N
MW614.93 g/mol
LogP3.80
Rot. Bonds5

About 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118105808) has the molecular formula C26H18ClF3N8O5 and a molecular weight of 614.93 g/mol. Its IUPAC name is 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118105808
Molecular FormulaC26H18ClF3N8O5
Molecular Weight614.93 g/mol
Exact Mass614.10
IUPAC Name6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic 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)n1
InChIInChI=1S/C24H17ClN8O3.C2HF3O2/c25-14-4-6-20(32-12-27-30-31-32)16(10-14)13-8-15-5-7-21(33(15)22(34)9-13)23-26-11-19(29-23)17-2-1-3-18(28-17)24(35)36;3-2(4,5)1(6)7/h1-4,6,8-12,21H,5,7H2,(H,26,29)(H,35,36);(H,6,7)/t21-;/m0./s1
InChIKeyIHOFFTMBZJCGBQ-BOXHHOBZSA-N
XLogP3.80
TPSA181.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.93
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118105808) is 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic 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)n1.
What is the InChIKey of 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IHOFFTMBZJCGBQ-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H17ClN8O3.C2HF3O2/c25-14-4-6-20(32-12-27-30-31-32)16(10-14)13-8-15-5-7-21(33(15)22(34)9-13)23-26-11-19(29-23)17-2-1-3-18(28-17)24(35)36;3-2(4,5)1(6)7/h1-4,6,8-12,21H,5,7H2,(H,26,29)(H,35,36);(H,6,7)/t21-;/m0./s1.
What are the key properties of 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 614.93 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118105808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).