3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine

C31H27ClF5N5 — CID 177201004

IUPAC3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine
SMILESC=C(Nc1cc2c(c3c1C(c1cc(F)ccc1Cl)NC3=C)N(C)C(=C)N2CC1CNC1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H27ClF5N5/c1-15(19-7-20(31(35,36)37)9-22(34)8-19)39-25-11-26-30(41(4)17(3)42(26)14-18-12-38-13-18)27-16(2)40-29(28(25)27)23-10-21(33)5-6-24(23)32/h5-11,18,29,38-40H,1-3,12-14H2,4H3
InChIKeyAEJHQBBITQNANR-UHFFFAOYSA-N
MW600.04 g/mol
LogP7.33
Rot. Bonds6

About 3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine

3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine (PubChem CID 177201004) has the molecular formula C31H27ClF5N5 and a molecular weight of 600.04 g/mol. Its IUPAC name is 3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine.

Molecular Properties

Compound Name3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine
PubChem CID177201004
Molecular FormulaC31H27ClF5N5
Molecular Weight600.04 g/mol
Exact Mass599.19
IUPAC Name3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine
SMILESC=C(Nc1cc2c(c3c1C(c1cc(F)ccc1Cl)NC3=C)N(C)C(=C)N2CC1CNC1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H27ClF5N5/c1-15(19-7-20(31(35,36)37)9-22(34)8-19)39-25-11-26-30(41(4)17(3)42(26)14-18-12-38-13-18)27-16(2)40-29(28(25)27)23-10-21(33)5-6-24(23)32/h5-11,18,29,38-40H,1-3,12-14H2,4H3
InChIKeyAEJHQBBITQNANR-UHFFFAOYSA-N
XLogP7.33
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.04
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine?
The IUPAC name of 3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine (CID 177201004) is 3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine.
What is the SMILES notation for 3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine?
The canonical SMILES for 3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine is C=C(Nc1cc2c(c3c1C(c1cc(F)ccc1Cl)NC3=C)N(C)C(=C)N2CC1CNC1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine?
The InChIKey is AEJHQBBITQNANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF5N5/c1-15(19-7-20(31(35,36)37)9-22(34)8-19)39-25-11-26-30(41(4)17(3)42(26)14-18-12-38-13-18)27-16(2)40-29(28(25)27)23-10-21(33)5-6-24(23)32/h5-11,18,29,38-40H,1-3,12-14H2,4H3.
What are the key properties of 3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine?
3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine has a molecular weight of 600.04 g/mol, XLogP of 7.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-ylmethyl)-6-(2-chloro-5-fluorophenyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenyl]-1-methyl-2,8-dimethylidene-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine is sourced from PubChem (CID 177201004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).