6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine

C29H19ClF9N7 — CID 177201897

IUPAC6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine
SMILESC=C1NC(c2cc(F)ccc2Cl)c2c(Nc3ncnc4c(C(F)(F)F)cc(F)cc34)cc3c(c21)n(CF)/c(=N\C)n3CC(F)(F)F
InChIInChI=1S/C29H19ClF9N7/c1-12-21-22(24(43-12)15-5-13(32)3-4-18(15)30)19(8-20-25(21)46(10-31)27(40-2)45(20)9-28(34,35)36)44-26-16-6-14(33)7-17(29(37,38)39)23(16)41-11-42-26/h3-8,11,24,43H,1,9-10H2,2H3,(H,41,42,44)/b40-27-
InChIKeyIYGTXWRNALEFIP-DPVRLLIJSA-N
MW671.96 g/mol
LogP7.76
Rot. Bonds5

About 6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine

6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine (PubChem CID 177201897) has the molecular formula C29H19ClF9N7 and a molecular weight of 671.96 g/mol. Its IUPAC name is 6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine.

Molecular Properties

Compound Name6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine
PubChem CID177201897
Molecular FormulaC29H19ClF9N7
Molecular Weight671.96 g/mol
Exact Mass671.12
IUPAC Name6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine
SMILESC=C1NC(c2cc(F)ccc2Cl)c2c(Nc3ncnc4c(C(F)(F)F)cc(F)cc34)cc3c(c21)n(CF)/c(=N\C)n3CC(F)(F)F
InChIInChI=1S/C29H19ClF9N7/c1-12-21-22(24(43-12)15-5-13(32)3-4-18(15)30)19(8-20-25(21)46(10-31)27(40-2)45(20)9-28(34,35)36)44-26-16-6-14(33)7-17(29(37,38)39)23(16)41-11-42-26/h3-8,11,24,43H,1,9-10H2,2H3,(H,41,42,44)/b40-27-
InChIKeyIYGTXWRNALEFIP-DPVRLLIJSA-N
XLogP7.76
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.96
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine?
The IUPAC name of 6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine (CID 177201897) is 6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine.
What is the SMILES notation for 6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine?
The canonical SMILES for 6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine is C=C1NC(c2cc(F)ccc2Cl)c2c(Nc3ncnc4c(C(F)(F)F)cc(F)cc34)cc3c(c21)n(CF)/c(=N\C)n3CC(F)(F)F.
What is the InChIKey of 6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine?
The InChIKey is IYGTXWRNALEFIP-DPVRLLIJSA-N. The full InChI is InChI=1S/C29H19ClF9N7/c1-12-21-22(24(43-12)15-5-13(32)3-4-18(15)30)19(8-20-25(21)46(10-31)27(40-2)45(20)9-28(34,35)36)44-26-16-6-14(33)7-17(29(37,38)39)23(16)41-11-42-26/h3-8,11,24,43H,1,9-10H2,2H3,(H,41,42,44)/b40-27-.
What are the key properties of 6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine?
6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine has a molecular weight of 671.96 g/mol, XLogP of 7.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluorophenyl)-1-(fluoromethyl)-N-[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]-8-methylidene-2-methylimino-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-amine is sourced from PubChem (CID 177201897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).