(3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C38H38Cl2F6N8O4 — CID 139429902

About (3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 139429902) has the molecular formula C38H38Cl2F6N8O4 and a molecular weight of 855.67 g/mol. Its IUPAC name is (3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one
• PubChem CID: 139429902
• Molecular Formula: C38H38Cl2F6N8O4
• Molecular Weight: 855.67 g/mol
• Exact Mass: 854.23
• IUPAC Name: (3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5C[C@@H](CC(F)(F)F)C(=O)N5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1C[C@@H](CC(F)(F)F)C(=O)N1
• InChI: InChI=1S/C38H38Cl2F6N8O4/c1-57-35-29(15-47-13-21-9-19(33(55)51-21)11-37(41,42)43)49-17-27(53-35)25-7-3-5-23(31(25)39)24-6-4-8-26(32(24)40)28-18-50-30(36(54-28)58-2)16-48-14-22-10-20(34(56)52-22)12-38(44,45)46/h3-8,17-22,47-48H,9-16H2,1-2H3,(H,51,55)(H,52,56)/t19-,20-,21-,22-/m0/s1
• InChIKey: MQFWCBDTKQVGMW-CMOCDZPBSA-N
• XLogP: 6.68
• TPSA: 152.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.67
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one?

The IUPAC name of (3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 139429902) is (3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

What is the SMILES notation for (3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one?

The canonical SMILES for (3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@@H]5C[C@@H](CC(F)(F)F)C(=O)N5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1C[C@@H](CC(F)(F)F)C(=O)N1.

What is the InChIKey of (3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one?

The InChIKey is MQFWCBDTKQVGMW-CMOCDZPBSA-N. The full InChI is InChI=1S/C38H38Cl2F6N8O4/c1-57-35-29(15-47-13-21-9-19(33(55)51-21)11-37(41,42)43)49-17-27(53-35)25-7-3-5-23(31(25)39)24-6-4-8-26(32(24)40)28-18-50-30(36(54-28)58-2)16-48-14-22-10-20(34(56)52-22)12-38(44,45)46/h3-8,17-22,47-48H,9-16H2,1-2H3,(H,51,55)(H,52,56)/t19-,20-,21-,22-/m0/s1.

What are the key properties of (3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one?

(3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 855.67 g/mol, XLogP of 6.68, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]-3-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 139429902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).