N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H14ClF7N4O2 — CID 170750046

About N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750046) has the molecular formula C25H14ClF7N4O2 and a molecular weight of 570.85 g/mol. Its IUPAC name is N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750046
• Molecular Formula: C25H14ClF7N4O2
• Molecular Weight: 570.85 g/mol
• Exact Mass: 570.07
• IUPAC Name: N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc2c(cnn2CC(F)F)c2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H14ClF7N4O2/c26-16-2-1-12(27)6-14(16)22-21-17(35-23(38)10-3-11(25(31,32)33)5-13(28)4-10)7-18-15(20(21)24(39)36-22)8-34-37(18)9-19(29)30/h1-8,19,22H,9H2,(H,35,38)(H,36,39)/t22-/m0/s1
• InChIKey: AJTWPLVKUUSZGM-QFIPXVFZSA-N
• XLogP: 6.34
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.85
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750046) is N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc2c(cnn2CC(F)F)c2c1[C@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

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

The InChIKey is AJTWPLVKUUSZGM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H14ClF7N4O2/c26-16-2-1-12(27)6-14(16)22-21-17(35-23(38)10-3-11(25(31,32)33)5-13(28)4-10)7-18-15(20(21)24(39)36-22)8-34-37(18)9-19(29)30/h1-8,19,22H,9H2,(H,35,38)(H,36,39)/t22-/m0/s1.

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

N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 570.85 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).