(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

C30H26Cl2F4N4O4 — CID 118496725

About (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 118496725) has the molecular formula C30H26Cl2F4N4O4 and a molecular weight of 653.46 g/mol. Its IUPAC name is (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 118496725
• Molecular Formula: C30H26Cl2F4N4O4
• Molecular Weight: 653.46 g/mol
• Exact Mass: 652.13
• IUPAC Name: (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](C[C@H](C)C(F)(F)F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
• InChI: InChI=1S/C30H26Cl2F4N4O4/c1-13(30(34,35)36)10-22-29(17-8-7-15(31)12-20(17)39-28(29)43)23(16-4-3-5-18(32)24(16)33)25(40-22)27(42)38-19-9-6-14(26(37)41)11-21(19)44-2/h3-9,11-13,22-23,25,40H,10H2,1-2H3,(H2,37,41)(H,38,42)(H,39,43)/t13-,22-,23-,25+,29+/m0/s1
• InChIKey: BEKZQVIDIKMVPK-KXMGABSLSA-N
• XLogP: 5.78
• TPSA: 122.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.46
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide (CID 118496725) is (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](C[C@H](C)C(F)(F)F)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.

What is the InChIKey of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is BEKZQVIDIKMVPK-KXMGABSLSA-N. The full InChI is InChI=1S/C30H26Cl2F4N4O4/c1-13(30(34,35)36)10-22-29(17-8-7-15(31)12-20(17)39-28(29)43)23(16-4-3-5-18(32)24(16)33)25(40-22)27(42)38-19-9-6-14(26(37)41)11-21(19)44-2/h3-9,11-13,22-23,25,40H,10H2,1-2H3,(H2,37,41)(H,38,42)(H,39,43)/t13-,22-,23-,25+,29+/m0/s1.

What are the key properties of (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide?

(2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 653.46 g/mol, XLogP of 5.78, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'S,5'S)-N-(4-carbamoyl-2-methoxyphenyl)-6-chloro-3'-(3-chloro-2-fluorophenyl)-2-oxo-5'-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 118496725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).