4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C26H16Cl3F3N8O5 — CID 118106035

IUPAC4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(-c2nc([C@@H]3CCc4c(Cl)c(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2Cl)ccn1
InChIInChI=1S/C24H15Cl3N8O3.C2HF3O2/c25-12-1-2-16(34-10-29-32-33-34)13(8-12)14-9-19(36)35-17(20(14)26)3-4-18(35)23-30-21(22(27)31-23)11-5-6-28-15(7-11)24(37)38;3-2(4,5)1(6)7/h1-2,5-10,18H,3-4H2,(H,30,31)(H,37,38);(H,6,7)/t18-;/m0./s1
InChIKeyOXBQGBHULVDGMZ-FERBBOLQSA-N
MW683.82 g/mol
LogP5.10
Rot. Bonds5

About 4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid

4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118106035) has the molecular formula C26H16Cl3F3N8O5 and a molecular weight of 683.82 g/mol. Its IUPAC name is 4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118106035
Molecular FormulaC26H16Cl3F3N8O5
Molecular Weight683.82 g/mol
Exact Mass682.03
IUPAC Name4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(-c2nc([C@@H]3CCc4c(Cl)c(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2Cl)ccn1
InChIInChI=1S/C24H15Cl3N8O3.C2HF3O2/c25-12-1-2-16(34-10-29-32-33-34)13(8-12)14-9-19(36)35-17(20(14)26)3-4-18(35)23-30-21(22(27)31-23)11-5-6-28-15(7-11)24(37)38;3-2(4,5)1(6)7/h1-2,5-10,18H,3-4H2,(H,30,31)(H,37,38);(H,6,7)/t18-;/m0./s1
InChIKeyOXBQGBHULVDGMZ-FERBBOLQSA-N
XLogP5.10
TPSA181.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.82
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-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 4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118106035) is 4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc(-c2nc([C@@H]3CCc4c(Cl)c(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2Cl)ccn1.
What is the InChIKey of 4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OXBQGBHULVDGMZ-FERBBOLQSA-N. The full InChI is InChI=1S/C24H15Cl3N8O3.C2HF3O2/c25-12-1-2-16(34-10-29-32-33-34)13(8-12)14-9-19(36)35-17(20(14)26)3-4-18(35)23-30-21(22(27)31-23)11-5-6-28-15(7-11)24(37)38;3-2(4,5)1(6)7/h1-2,5-10,18H,3-4H2,(H,30,31)(H,37,38);(H,6,7)/t18-;/m0./s1.
What are the key properties of 4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 683.82 g/mol, XLogP of 5.10, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(3S)-8-chloro-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-4-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118106035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).