6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one

C26H14ClF7N6O — CID 177201334

About 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one

6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one (PubChem CID 177201334) has the molecular formula C26H14ClF7N6O and a molecular weight of 594.88 g/mol. Its IUPAC name is 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one.

Molecular Properties

• Compound Name: 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one
• PubChem CID: 177201334
• Molecular Formula: C26H14ClF7N6O
• Molecular Weight: 594.88 g/mol
• Exact Mass: 594.08
• IUPAC Name: 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one
• SMILES: O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3ncnc4c(C(F)(F)F)cc(F)cc34)cc3c(cnn3CC(F)F)c21
• InChI: InChI=1S/C26H14ClF7N6O/c27-16-2-1-10(28)3-12(16)23-21-17(6-18-14(20(21)25(41)39-23)7-37-40(18)8-19(30)31)38-24-13-4-11(29)5-15(26(32,33)34)22(13)35-9-36-24/h1-7,9,19,23H,8H2,(H,39,41)(H,35,36,38)
• InChIKey: FIIDPZOPJUAVMR-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.88
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one?

The IUPAC name of 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one (CID 177201334) is 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one.

What is the SMILES notation for 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one?

The canonical SMILES for 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one is O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3ncnc4c(C(F)(F)F)cc(F)cc34)cc3c(cnn3CC(F)F)c21.

What is the InChIKey of 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one?

The InChIKey is FIIDPZOPJUAVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF7N6O/c27-16-2-1-10(28)3-12(16)23-21-17(6-18-14(20(21)25(41)39-23)7-37-40(18)8-19(30)31)38-24-13-4-11(29)5-15(26(32,33)34)22(13)35-9-36-24/h1-7,9,19,23H,8H2,(H,39,41)(H,35,36,38).

What are the key properties of 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one?

6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one has a molecular weight of 594.88 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[6-fluoro-8-(trifluoromethyl)quinazolin-4-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one is sourced from PubChem (CID 177201334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).