2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione

C36H23ClF3N9O3 — CID 174026661

IUPAC2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione
SMILESC[C@H]1Cc2cc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc(=O)n2[C@@H]1c1ncc(-c2ccc3c(N4C(=O)c5ccccc5C4=O)n[nH]c3c2)[nH]1
InChIInChI=1S/C36H23ClF3N9O3/c1-17-10-21-11-19(25-14-20(37)7-9-28(25)47-16-29(44-46-47)36(38,39)40)13-30(50)48(21)31(17)32-41-15-27(42-32)18-6-8-24-26(12-18)43-45-33(24)49-34(51)22-4-2-3-5-23(22)35(49)52/h2-9,11-17,31H,10H2,1H3,(H,41,42)(H,43,45)/t17-,31-/m0/s1
InChIKeyLGSWAUMIVCQZBT-MYGHRHJXSA-N
MW722.09 g/mol
LogP6.62
Rot. Bonds5

About 2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione

2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione (PubChem CID 174026661) has the molecular formula C36H23ClF3N9O3 and a molecular weight of 722.09 g/mol. Its IUPAC name is 2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione
PubChem CID174026661
Molecular FormulaC36H23ClF3N9O3
Molecular Weight722.09 g/mol
Exact Mass721.16
IUPAC Name2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione
SMILESC[C@H]1Cc2cc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc(=O)n2[C@@H]1c1ncc(-c2ccc3c(N4C(=O)c5ccccc5C4=O)n[nH]c3c2)[nH]1
InChIInChI=1S/C36H23ClF3N9O3/c1-17-10-21-11-19(25-14-20(37)7-9-28(25)47-16-29(44-46-47)36(38,39)40)13-30(50)48(21)31(17)32-41-15-27(42-32)18-6-8-24-26(12-18)43-45-33(24)49-34(51)22-4-2-3-5-23(22)35(49)52/h2-9,11-17,31H,10H2,1H3,(H,41,42)(H,43,45)/t17-,31-/m0/s1
InChIKeyLGSWAUMIVCQZBT-MYGHRHJXSA-N
XLogP6.62
TPSA147.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.09
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione (CID 174026661) is 2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione is C[C@H]1Cc2cc(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc(=O)n2[C@@H]1c1ncc(-c2ccc3c(N4C(=O)c5ccccc5C4=O)n[nH]c3c2)[nH]1.
What is the InChIKey of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
The InChIKey is LGSWAUMIVCQZBT-MYGHRHJXSA-N. The full InChI is InChI=1S/C36H23ClF3N9O3/c1-17-10-21-11-19(25-14-20(37)7-9-28(25)47-16-29(44-46-47)36(38,39)40)13-30(50)48(21)31(17)32-41-15-27(42-32)18-6-8-24-26(12-18)43-45-33(24)49-34(51)22-4-2-3-5-23(22)35(49)52/h2-9,11-17,31H,10H2,1H3,(H,41,42)(H,43,45)/t17-,31-/m0/s1.
What are the key properties of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione has a molecular weight of 722.09 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(2S,3S)-7-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-1H-indazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 174026661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).