N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C31H21F8N5O4 — CID 177200879

IUPACN-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c(c3c1C1(NC3=O)C(=O)c3ccc(F)cc31)n(CCN1CCC1)c(=O)n2CC(F)(F)F)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H21F8N5O4/c32-16-2-3-18-19(11-16)30(25(18)45)23-20(40-26(46)14-8-15(31(37,38)39)10-17(33)9-14)12-21-24(22(23)27(47)41-30)43(7-6-42-4-1-5-42)28(48)44(21)13-29(34,35)36/h2-3,8-12H,1,4-7,13H2,(H,40,46)(H,41,47)
InChIKeyQMEPGHWIZLREJG-UHFFFAOYSA-N
MW679.52 g/mol
LogP4.80
Rot. Bonds6

About N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 177200879) has the molecular formula C31H21F8N5O4 and a molecular weight of 679.52 g/mol. Its IUPAC name is N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID177200879
Molecular FormulaC31H21F8N5O4
Molecular Weight679.52 g/mol
Exact Mass679.15
IUPAC NameN-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc2c(c3c1C1(NC3=O)C(=O)c3ccc(F)cc31)n(CCN1CCC1)c(=O)n2CC(F)(F)F)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H21F8N5O4/c32-16-2-3-18-19(11-16)30(25(18)45)23-20(40-26(46)14-8-15(31(37,38)39)10-17(33)9-14)12-21-24(22(23)27(47)41-30)43(7-6-42-4-1-5-42)28(48)44(21)13-29(34,35)36/h2-3,8-12H,1,4-7,13H2,(H,40,46)(H,41,47)
InChIKeyQMEPGHWIZLREJG-UHFFFAOYSA-N
XLogP4.80
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.52
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[(6S)-6-(2-chloro-5-fluorophenyl)-1,3-diethyl-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177200941
N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750171
N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890522
N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177200942
N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750884
N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177201930
[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-1-(difluoromethyl)-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-2-ylidene]azanide
CID 177201900
N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890527
N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-3-methyl-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994666
N-[6-(2-chloro-5-fluorophenyl)-1-methyl-3-(oxetan-3-ylmethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177201058
cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750281
N-[6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-2-imino-1-methyl-8-oxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177201832

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 177200879) is N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc2c(c3c1C1(NC3=O)C(=O)c3ccc(F)cc31)n(CCN1CCC1)c(=O)n2CC(F)(F)F)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is QMEPGHWIZLREJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F8N5O4/c32-16-2-3-18-19(11-16)30(25(18)45)23-20(40-26(46)14-8-15(31(37,38)39)10-17(33)9-14)12-21-24(22(23)27(47)41-30)43(7-6-42-4-1-5-42)28(48)44(21)13-29(34,35)36/h2-3,8-12H,1,4-7,13H2,(H,40,46)(H,41,47).
What are the key properties of N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 679.52 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azetidin-1-yl)ethyl]-3'-fluoro-2,7',8-trioxo-3-(2,2,2-trifluoroethyl)spiro[7H-pyrrolo[3,4-e]benzimidazole-6,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 177200879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).