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

C37H22ClF3N8O3 — CID 167555797

IUPAC2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1n[nH]c2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C37H22ClF3N8O3/c38-20-6-8-29(47-16-31(44-46-47)37(39,40)41)24(13-20)18-11-30-25-14-26(25)33(48(30)32(50)12-18)28-10-19(15-42-28)17-5-7-23-27(9-17)43-45-34(23)49-35(51)21-3-1-2-4-22(21)36(49)52/h1-9,11-13,15-16,25-26,33H,10,14H2,(H,43,45)/t25-,26+,33+/m1/s1
InChIKeyPRCLXRVFCPCIFA-GJCZEXATSA-N
MW719.08 g/mol
LogP6.99
Rot. Bonds5

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

2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione (PubChem CID 167555797) has the molecular formula C37H22ClF3N8O3 and a molecular weight of 719.08 g/mol. Its IUPAC name is 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
PubChem CID167555797
Molecular FormulaC37H22ClF3N8O3
Molecular Weight719.08 g/mol
Exact Mass718.15
IUPAC Name2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1n[nH]c2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12
InChIInChI=1S/C37H22ClF3N8O3/c38-20-6-8-29(47-16-31(44-46-47)37(39,40)41)24(13-20)18-11-30-25-14-26(25)33(48(30)32(50)12-18)28-10-19(15-42-28)17-5-7-23-27(9-17)43-45-34(23)49-35(51)21-3-1-2-4-22(21)36(49)52/h1-9,11-13,15-16,25-26,33H,10,14H2,(H,43,45)/t25-,26+,33+/m1/s1
InChIKeyPRCLXRVFCPCIFA-GJCZEXATSA-N
XLogP6.99
TPSA131.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.08
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

2-[6-[2-[(2S,3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-7-fluoro-1H-indazol-3-yl]isoindole-1,3-dione
CID 158094494
2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;5-(trifluoromethyl)-1H-pyrazole
CID 158622507
2-[6-[2-[(2S,3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-methyl-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione
CID 163843159
2-[6-[2-[(2aS,3S)-7-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-oxo-2,2a,3,8b-tetrahydro-1H-cyclobuta[a]indolizin-3-yl]-5-fluoro-1H-imidazol-4-yl]-1-methylindazol-3-yl]isoindole-1,3-dione
CID 167066917
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
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
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
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]-1-methylindazol-3-yl]isoindole-1,3-dione
CID 174026780
9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167536047
9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-4-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167539832
9-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methyl-2H-indazol-6-yl)-3H-pyrrol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
CID 167539833
(1aS,2S,7bR)-2-[4-(3-amino-1H-indazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 167555796

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione (CID 167555797) is 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1n[nH]c2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)C3)ccc12.
What is the InChIKey of 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
The InChIKey is PRCLXRVFCPCIFA-GJCZEXATSA-N. The full InChI is InChI=1S/C37H22ClF3N8O3/c38-20-6-8-29(47-16-31(44-46-47)37(39,40)41)24(13-20)18-11-30-25-14-26(25)33(48(30)32(50)12-18)28-10-19(15-42-28)17-5-7-23-27(9-17)43-45-34(23)49-35(51)21-3-1-2-4-22(21)36(49)52/h1-9,11-13,15-16,25-26,33H,10,14H2,(H,43,45)/t25-,26+,33+/m1/s1.
What are the key properties of 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione?
2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione has a molecular weight of 719.08 g/mol, XLogP of 6.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 167555797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).