N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C26H16ClF9N4O2 — CID 170750311

About N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750311) has the molecular formula C26H16ClF9N4O2 and a molecular weight of 622.88 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750311
• Molecular Formula: C26H16ClF9N4O2
• Molecular Weight: 622.88 g/mol
• Exact Mass: 622.08
• IUPAC Name: N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1nc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2c1C(F)C(F)(F)F)C(c1cc(F)ccc1Cl)NC3O
• InChI: InChI=1S/C26H16ClF9N4O2/c1-40-21(22(30)26(34,35)36)14-8-16(37-23(41)9-4-10(25(31,32)33)6-12(29)5-9)17-18(20(14)39-40)24(42)38-19(17)13-7-11(28)2-3-15(13)27/h2-8,19,22,24,38,42H,1H3,(H,37,41)
• InChIKey: HMEWEOHOYIQPNH-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.88
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750311) is N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1nc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2c1C(F)C(F)(F)F)C(c1cc(F)ccc1Cl)NC3O.

What is the InChIKey of N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is HMEWEOHOYIQPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF9N4O2/c1-40-21(22(30)26(34,35)36)14-8-16(37-23(41)9-4-10(25(31,32)33)6-12(29)5-9)17-18(20(14)39-40)24(42)38-19(17)13-7-11(28)2-3-15(13)27/h2-8,19,22,24,38,42H,1H3,(H,37,41).

What are the key properties of N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 622.88 g/mol, XLogP of 7.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).