6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione

C28H18ClF7N6O2 — CID 177201179

IUPAC6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione
SMILESCc1nc(Nc2cc3c(c4c2C(c2cc(F)ccc2Cl)NC4=O)n(CF)c(=O)n3CCF)c2cc(F)cc(C(F)(F)F)c2n1
InChIInChI=1S/C28H18ClF7N6O2/c1-11-37-22-15(7-13(33)8-16(22)28(34,35)36)25(38-11)39-18-9-19-24(42(10-31)27(44)41(19)5-4-30)21-20(18)23(40-26(21)43)14-6-12(32)2-3-17(14)29/h2-3,6-9,23H,4-5,10H2,1H3,(H,40,43)(H,37,38,39)
InChIKeyTWAGOVNHXXLNCK-UHFFFAOYSA-N
MW638.93 g/mol
LogP6.48
Rot. Bonds6

About 6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione

6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione (PubChem CID 177201179) has the molecular formula C28H18ClF7N6O2 and a molecular weight of 638.93 g/mol. Its IUPAC name is 6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione.

Molecular Properties

Compound Name6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione
PubChem CID177201179
Molecular FormulaC28H18ClF7N6O2
Molecular Weight638.93 g/mol
Exact Mass638.11
IUPAC Name6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione
SMILESCc1nc(Nc2cc3c(c4c2C(c2cc(F)ccc2Cl)NC4=O)n(CF)c(=O)n3CCF)c2cc(F)cc(C(F)(F)F)c2n1
InChIInChI=1S/C28H18ClF7N6O2/c1-11-37-22-15(7-13(33)8-16(22)28(34,35)36)25(38-11)39-18-9-19-24(42(10-31)27(44)41(19)5-4-30)21-20(18)23(40-26(21)43)14-6-12(32)2-3-17(14)29/h2-3,6-9,23H,4-5,10H2,1H3,(H,40,43)(H,37,38,39)
InChIKeyTWAGOVNHXXLNCK-UHFFFAOYSA-N
XLogP6.48
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione?
The IUPAC name of 6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione (CID 177201179) is 6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione.
What is the SMILES notation for 6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione?
The canonical SMILES for 6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione is Cc1nc(Nc2cc3c(c4c2C(c2cc(F)ccc2Cl)NC4=O)n(CF)c(=O)n3CCF)c2cc(F)cc(C(F)(F)F)c2n1.
What is the InChIKey of 6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione?
The InChIKey is TWAGOVNHXXLNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF7N6O2/c1-11-37-22-15(7-13(33)8-16(22)28(34,35)36)25(38-11)39-18-9-19-24(42(10-31)27(44)41(19)5-4-30)21-20(18)23(40-26(21)43)14-6-12(32)2-3-17(14)29/h2-3,6-9,23H,4-5,10H2,1H3,(H,40,43)(H,37,38,39).
What are the key properties of 6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione?
6-(2-chloro-5-fluorophenyl)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione has a molecular weight of 638.93 g/mol, XLogP of 6.48, 6 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)-3-(2-fluoroethyl)-1-(fluoromethyl)-5-[[6-fluoro-2-methyl-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]benzimidazole-2,8-dione is sourced from PubChem (CID 177201179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).