N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C26H15ClF8N4O2 — CID 174310666

About N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 174310666) has the molecular formula C26H15ClF8N4O2 and a molecular weight of 602.87 g/mol. Its IUPAC name is N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-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)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 174310666
• Molecular Formula: C26H15ClF8N4O2
• Molecular Weight: 602.87 g/mol
• Exact Mass: 602.08
• IUPAC Name: N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC(n1ncc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc21)[C@H](c1cc(F)ccc1Cl)NC3=O)C(F)(F)F
• InChI: InChI=1S/C26H15ClF8N4O2/c1-10(25(30,31)32)39-19-8-18(37-23(40)11-4-12(26(33,34)35)6-14(29)5-11)21-20(16(19)9-36-39)24(41)38-22(21)15-7-13(28)2-3-17(15)27/h2-10,22H,1H3,(H,37,40)(H,38,41)/t10?,22-/m0/s1
• InChIKey: BWBZNBSNAVOUDA-NMVNVLQWSA-N
• XLogP: 7.20
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.87
LogP ≤ 5	7.20
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)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-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)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 174310666) is N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-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)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-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)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(n1ncc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc21)[C@H](c1cc(F)ccc1Cl)NC3=O)C(F)(F)F.

What is the InChIKey of N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is BWBZNBSNAVOUDA-NMVNVLQWSA-N. The full InChI is InChI=1S/C26H15ClF8N4O2/c1-10(25(30,31)32)39-19-8-18(37-23(40)11-4-12(26(33,34)35)6-14(29)5-11)21-20(16(19)9-36-39)24(41)38-22(21)15-7-13(28)2-3-17(15)27/h2-10,22H,1H3,(H,37,40)(H,38,41)/t10?,22-/m0/s1.

What are the key properties of N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 602.87 g/mol, XLogP of 7.20, 4 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)-8-oxo-3-(1,1,1-trifluoropropan-2-yl)-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 174310666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).