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

C35H22Cl2FN9O3 — CID 174026682

IUPAC2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
SMILESC[C@H]1Cc2cc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc(=O)n2[C@@H]1c1nc(-c2ccc3c(N4C(=O)c5ccccc5C4=O)n[nH]c3c2)c(F)[nH]1
InChIInChI=1S/C35H22Cl2FN9O3/c1-16-10-20-11-18(24-14-19(36)7-9-26(24)45-15-27(37)42-44-45)13-28(48)46(20)30(16)32-39-29(31(38)40-32)17-6-8-23-25(12-17)41-43-33(23)47-34(49)21-4-2-3-5-22(21)35(47)50/h2-9,11-16,30H,10H2,1H3,(H,39,40)(H,41,43)/t16-,30-/m0/s1
InChIKeyGWAGUWMVKCIAPE-DFYVNMARSA-N
MW706.53 g/mol
LogP6.39
Rot. Bonds5

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

2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione (PubChem CID 174026682) has the molecular formula C35H22Cl2FN9O3 and a molecular weight of 706.53 g/mol. Its IUPAC name is 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
PubChem CID174026682
Molecular FormulaC35H22Cl2FN9O3
Molecular Weight706.53 g/mol
Exact Mass705.12
IUPAC Name2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
SMILESC[C@H]1Cc2cc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc(=O)n2[C@@H]1c1nc(-c2ccc3c(N4C(=O)c5ccccc5C4=O)n[nH]c3c2)c(F)[nH]1
InChIInChI=1S/C35H22Cl2FN9O3/c1-16-10-20-11-18(24-14-19(36)7-9-26(24)45-15-27(37)42-44-45)13-28(48)46(20)30(16)32-39-29(31(38)40-32)17-6-8-23-25(12-17)41-43-33(23)47-34(49)21-4-2-3-5-22(21)35(47)50/h2-9,11-16,30H,10H2,1H3,(H,39,40)(H,41,43)/t16-,30-/m0/s1
InChIKeyGWAGUWMVKCIAPE-DFYVNMARSA-N
XLogP6.39
TPSA147.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.53
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione (CID 174026682) is 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-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-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione is C[C@H]1Cc2cc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc(=O)n2[C@@H]1c1nc(-c2ccc3c(N4C(=O)c5ccccc5C4=O)n[nH]c3c2)c(F)[nH]1.
What is the InChIKey of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
The InChIKey is GWAGUWMVKCIAPE-DFYVNMARSA-N. The full InChI is InChI=1S/C35H22Cl2FN9O3/c1-16-10-20-11-18(24-14-19(36)7-9-26(24)45-15-27(37)42-44-45)13-28(48)46(20)30(16)32-39-29(31(38)40-32)17-6-8-23-25(12-17)41-43-33(23)47-34(49)21-4-2-3-5-22(21)35(47)50/h2-9,11-16,30H,10H2,1H3,(H,39,40)(H,41,43)/t16-,30-/m0/s1.
What are the key properties of 2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
2-[6-[2-[(2S,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione has a molecular weight of 706.53 g/mol, XLogP of 6.39, 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-chlorotriazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 174026682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).