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CXVOSSUYFWDDPA-JIDHJSLPSA-N

C29H20ClF3N8O5 — CID 118106426

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc2cc(-c3cnc([C@@H]4CCc5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)ccc2[nH]1
InChIInChI=1S/C27H19ClN8O3.C2HF3O2/c28-17-2-5-23(35-13-30-33-34-35)19(11-17)15-8-18-3-6-24(36(18)25(37)10-15)26-29-12-22(32-26)14-1-4-20-16(7-14)9-21(31-20)27(38)39;3-2(4,5)1(6)7/h1-2,4-5,7-13,24,31H,3,6H2,(H,29,32)(H,38,39);(H,6,7)/t24-;/m0./s1
InChIKeyCXVOSSUYFWDDPA-JIDHJSLPSA-N
MW652.98 g/mol
LogP4.88
Rot. Bonds5

About CXVOSSUYFWDDPA-JIDHJSLPSA-N

CXVOSSUYFWDDPA-JIDHJSLPSA-N (PubChem CID 118106426) has the molecular formula C29H20ClF3N8O5 and a molecular weight of 652.98 g/mol. Its IUPAC name is 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameCXVOSSUYFWDDPA-JIDHJSLPSA-N
PubChem CID118106426
Molecular FormulaC29H20ClF3N8O5
Molecular Weight652.98 g/mol
Exact Mass652.12
IUPAC Name5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc2cc(-c3cnc([C@@H]4CCc5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)ccc2[nH]1
InChIInChI=1S/C27H19ClN8O3.C2HF3O2/c28-17-2-5-23(35-13-30-33-34-35)19(11-17)15-8-18-3-6-24(36(18)25(37)10-15)26-29-12-22(32-26)14-1-4-20-16(7-14)9-21(31-20)27(38)39;3-2(4,5)1(6)7/h1-2,4-5,7-13,24,31H,3,6H2,(H,29,32)(H,38,39);(H,6,7)/t24-;/m0./s1
InChIKeyCXVOSSUYFWDDPA-JIDHJSLPSA-N
XLogP4.88
TPSA184.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.98
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CXVOSSUYFWDDPA-JIDHJSLPSA-N?
The IUPAC name of CXVOSSUYFWDDPA-JIDHJSLPSA-N (CID 118106426) is 5-[2-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for CXVOSSUYFWDDPA-JIDHJSLPSA-N?
The canonical SMILES for CXVOSSUYFWDDPA-JIDHJSLPSA-N is O=C(O)C(F)(F)F.O=C(O)c1cc2cc(-c3cnc([C@@H]4CCc5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)ccc2[nH]1.
What is the InChIKey of CXVOSSUYFWDDPA-JIDHJSLPSA-N?
The InChIKey is CXVOSSUYFWDDPA-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H19ClN8O3.C2HF3O2/c28-17-2-5-23(35-13-30-33-34-35)19(11-17)15-8-18-3-6-24(36(18)25(37)10-15)26-29-12-22(32-26)14-1-4-20-16(7-14)9-21(31-20)27(38)39;3-2(4,5)1(6)7/h1-2,4-5,7-13,24,31H,3,6H2,(H,29,32)(H,38,39);(H,6,7)/t24-;/m0./s1.
What are the key properties of CXVOSSUYFWDDPA-JIDHJSLPSA-N?
CXVOSSUYFWDDPA-JIDHJSLPSA-N has a molecular weight of 652.98 g/mol, XLogP of 4.88, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CXVOSSUYFWDDPA-JIDHJSLPSA-N is sourced from PubChem (CID 118106426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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