(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C39H40Cl2N8O5 — CID 139429895

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139429895) has the molecular formula C39H40Cl2N8O5 and a molecular weight of 771.71 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139429895
• Molecular Formula: C39H40Cl2N8O5
• Molecular Weight: 771.71 g/mol
• Exact Mass: 770.25
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCN(C(=O)c6ccoc6)CC5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C39H40Cl2N8O5/c1-52-37-32(18-42-17-25-9-10-34(50)46-25)44-19-30(47-37)28-7-3-5-26(35(28)40)27-6-4-8-29(36(27)41)31-20-45-33(38(48-31)53-2)21-43-24-11-14-49(15-12-24)39(51)23-13-16-54-22-23/h3-8,13,16,19-20,22,24-25,42-43H,9-12,14-15,17-18,21H2,1-2H3,(H,46,50)/t25-/m0/s1
• InChIKey: LJEXNRNDZHTXGA-VWLOTQADSA-N
• XLogP: 5.95
• TPSA: 156.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.71
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139429895) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC5CCN(C(=O)c6ccoc6)CC5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is LJEXNRNDZHTXGA-VWLOTQADSA-N. The full InChI is InChI=1S/C39H40Cl2N8O5/c1-52-37-32(18-42-17-25-9-10-34(50)46-25)44-19-30(47-37)28-7-3-5-26(35(28)40)27-6-4-8-29(36(27)41)31-20-45-33(38(48-31)53-2)21-43-24-11-14-49(15-12-24)39(51)23-13-16-54-22-23/h3-8,13,16,19-20,22,24-25,42-43H,9-12,14-15,17-18,21H2,1-2H3,(H,46,50)/t25-/m0/s1.

What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 771.71 g/mol, XLogP of 5.95, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139429895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).