4-[5-chloro-2-[(3S)-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

C26H17Cl2F3N8O5 — CID 118106159

IUPAC4-[5-chloro-2-[(3S)-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]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2Cl)ccn1
InChIInChI=1S/C24H16Cl2N8O3.C2HF3O2/c25-14-1-3-18(33-11-28-31-32-33)16(10-14)13-7-15-2-4-19(34(15)20(35)9-13)23-29-21(22(26)30-23)12-5-6-27-17(8-12)24(36)37;3-2(4,5)1(6)7/h1,3,5-11,19H,2,4H2,(H,29,30)(H,36,37);(H,6,7)/t19-;/m0./s1
InChIKeyHWOOVFPMQJXZAH-FYZYNONXSA-N
MW649.37 g/mol
LogP4.45
Rot. Bonds5

About 4-[5-chloro-2-[(3S)-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)-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 118106159) has the molecular formula C26H17Cl2F3N8O5 and a molecular weight of 649.37 g/mol. Its IUPAC name is 4-[5-chloro-2-[(3S)-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)-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 CID118106159
Molecular FormulaC26H17Cl2F3N8O5
Molecular Weight649.37 g/mol
Exact Mass648.07
IUPAC Name4-[5-chloro-2-[(3S)-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]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2Cl)ccn1
InChIInChI=1S/C24H16Cl2N8O3.C2HF3O2/c25-14-1-3-18(33-11-28-31-32-33)16(10-14)13-7-15-2-4-19(34(15)20(35)9-13)23-29-21(22(26)30-23)12-5-6-27-17(8-12)24(36)37;3-2(4,5)1(6)7/h1,3,5-11,19H,2,4H2,(H,29,30)(H,36,37);(H,6,7)/t19-;/m0./s1
InChIKeyHWOOVFPMQJXZAH-FYZYNONXSA-N
XLogP4.45
TPSA181.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.37
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[5-chloro-2-[(3S)-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)-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)-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 118106159) is 4-[5-chloro-2-[(3S)-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)-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)-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]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2Cl)ccn1.
What is the InChIKey of 4-[5-chloro-2-[(3S)-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 HWOOVFPMQJXZAH-FYZYNONXSA-N. The full InChI is InChI=1S/C24H16Cl2N8O3.C2HF3O2/c25-14-1-3-18(33-11-28-31-32-33)16(10-14)13-7-15-2-4-19(34(15)20(35)9-13)23-29-21(22(26)30-23)12-5-6-27-17(8-12)24(36)37;3-2(4,5)1(6)7/h1,3,5-11,19H,2,4H2,(H,29,30)(H,36,37);(H,6,7)/t19-;/m0./s1.
What are the key properties of 4-[5-chloro-2-[(3S)-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)-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 649.37 g/mol, XLogP of 4.45, 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)-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 118106159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).