2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione

C36H20ClF4N9O3 — CID 167222347

IUPAC2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1n[nH]c2cc(-c3nc([C@@H]4C5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc12
InChIInChI=1S/C36H20ClF4N9O3/c37-17-6-8-25(48-14-27(45-47-48)36(39,40)41)21(12-17)16-10-26-22-13-23(22)30(49(26)28(51)11-16)32-42-29(31(38)43-32)15-5-7-20-24(9-15)44-46-33(20)50-34(52)18-3-1-2-4-19(18)35(50)53/h1-12,14,22-23,30H,13H2,(H,42,43)(H,44,46)/t22-,23?,30+/m1/s1
InChIKeyFWOSANCJAGWHLP-ZWRJBFGCSA-N
MW738.06 g/mol
LogP6.68
Rot. Bonds5

About 2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione

2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione (PubChem CID 167222347) has the molecular formula C36H20ClF4N9O3 and a molecular weight of 738.06 g/mol. Its IUPAC name is 2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
PubChem CID167222347
Molecular FormulaC36H20ClF4N9O3
Molecular Weight738.06 g/mol
Exact Mass737.13
IUPAC Name2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1n[nH]c2cc(-c3nc([C@@H]4C5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc12
InChIInChI=1S/C36H20ClF4N9O3/c37-17-6-8-25(48-14-27(45-47-48)36(39,40)41)21(12-17)16-10-26-22-13-23(22)30(49(26)28(51)11-16)32-42-29(31(38)43-32)15-5-7-20-24(9-15)44-46-33(20)50-34(52)18-3-1-2-4-19(18)35(50)53/h1-12,14,22-23,30H,13H2,(H,42,43)(H,44,46)/t22-,23?,30+/m1/s1
InChIKeyFWOSANCJAGWHLP-ZWRJBFGCSA-N
XLogP6.68
TPSA147.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.06
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-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,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione (CID 167222347) is 2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-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,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1n[nH]c2cc(-c3nc([C@@H]4C5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc12.
What is the InChIKey of 2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
The InChIKey is FWOSANCJAGWHLP-ZWRJBFGCSA-N. The full InChI is InChI=1S/C36H20ClF4N9O3/c37-17-6-8-25(48-14-27(45-47-48)36(39,40)41)21(12-17)16-10-26-22-13-23(22)30(49(26)28(51)11-16)32-42-29(31(38)43-32)15-5-7-20-24(9-15)44-46-33(20)50-34(52)18-3-1-2-4-19(18)35(50)53/h1-12,14,22-23,30H,13H2,(H,42,43)(H,44,46)/t22-,23?,30+/m1/s1.
What are the key properties of 2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione has a molecular weight of 738.06 g/mol, XLogP of 6.68, 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,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 167222347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).