(3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

C27H18ClF8N5O3 — CID 170750110

About (3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

(3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (PubChem CID 170750110) has the molecular formula C27H18ClF8N5O3 and a molecular weight of 647.91 g/mol. Its IUPAC name is (3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• PubChem CID: 170750110
• Molecular Formula: C27H18ClF8N5O3
• Molecular Weight: 647.91 g/mol
• Exact Mass: 647.10
• IUPAC Name: (3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• SMILES: [H]/N=C/c1c(NCC(F)(F)F)cc(NC(=O)N2C[C@@](O)(C(F)(F)F)c3cc(F)ccc32)c2c1C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C27H18ClF8N5O3/c28-16-3-1-11(29)5-13(16)22-21-18(7-17(38-9-26(31,32)33)14(8-37)20(21)23(42)40-22)39-24(43)41-10-25(44,27(34,35)36)15-6-12(30)2-4-19(15)41/h1-8,22,37-38,44H,9-10H2,(H,39,43)(H,40,42)/b37-8+/t22?,25-/m0/s1
• InChIKey: NYWYTCYWDVJZKJ-SQMAOCQASA-N
• XLogP: 6.22
• TPSA: 117.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.91
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The IUPAC name of (3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (CID 170750110) is (3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

What is the SMILES notation for (3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The canonical SMILES for (3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is [H]/N=C/c1c(NCC(F)(F)F)cc(NC(=O)N2C[C@@](O)(C(F)(F)F)c3cc(F)ccc32)c2c1C(=O)NC2c1cc(F)ccc1Cl.

What is the InChIKey of (3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The InChIKey is NYWYTCYWDVJZKJ-SQMAOCQASA-N. The full InChI is InChI=1S/C27H18ClF8N5O3/c28-16-3-1-11(29)5-13(16)22-21-18(7-17(38-9-26(31,32)33)14(8-37)20(21)23(42)40-22)39-24(43)41-10-25(44,27(34,35)36)15-6-12(30)2-4-19(15)41/h1-8,22,37-38,44H,9-10H2,(H,39,43)(H,40,42)/b37-8+/t22?,25-/m0/s1.

What are the key properties of (3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

(3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide has a molecular weight of 647.91 g/mol, XLogP of 6.22, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-(2-chloro-5-fluorophenyl)-7-methanimidoyl-1-oxo-6-(2,2,2-trifluoroethylamino)-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is sourced from PubChem (CID 170750110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).