(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C₃₄H₃₆Cl₂FN₇O₄ — CID 139457826

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]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-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139457826) has the molecular formula C₃₄H₃₆Cl₂FN₇O₄ and a molecular weight of 696.61 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]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-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139457826
• Molecular Formula: C₃₄H₃₆Cl₂FN₇O₄
• Molecular Weight: 696.61 g/mol
• Exact Mass: 695.22
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5C[C@H](O)C[C@@H](F)C5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H36Cl2FN7O4/c1-47-33-28(13-38-12-20-9-10-30(46)41-20)39-14-26(42-33)24-7-3-5-22(31(24)35)23-6-4-8-25(32(23)36)27-15-40-29(34(43-27)48-2)18-44-16-19(37)11-21(45)17-44/h3-8,14-15,19-21,38,45H,9-13,16-18H2,1-2H3,(H,41,46)/t19-,20+,21-/m1/s1
• InChIKey: CZLUCBVYELAOPL-QHAWAJNXSA-N
• XLogP: 4.86
• TPSA: 134.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]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-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139457826) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]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-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]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-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5C[C@H](O)C[C@@H](F)C5)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-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is CZLUCBVYELAOPL-QHAWAJNXSA-N. The full InChI is InChI=1S/C34H36Cl2FN7O4/c1-47-33-28(13-38-12-20-9-10-30(46)41-20)39-14-26(42-33)24-7-3-5-22(31(24)35)23-6-4-8-25(32(23)36)27-15-40-29(34(43-27)48-2)18-44-16-19(37)11-21(45)17-44/h3-8,14-15,19-21,38,45H,9-13,16-18H2,1-2H3,(H,41,46)/t19-,20+,21-/m1/s1.

What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]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-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 696.61 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R,5R)-3-fluoro-5-hydroxypiperidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139457826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139457826 — identifiers, structure, computed properties (public domain)

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