(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

C34H36Cl2FN7O3 — CID 139457642

About (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-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-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139457642) has the molecular formula C34H36Cl2FN7O3 and a molecular weight of 680.61 g/mol. Its IUPAC name is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-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-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139457642
• Molecular Formula: C34H36Cl2FN7O3
• Molecular Weight: 680.61 g/mol
• Exact Mass: 679.22
• IUPAC Name: (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-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](F)C[C@H]5C)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C34H36Cl2FN7O3/c1-19-12-20(37)17-44(19)18-29-34(47-3)43-27(16-40-29)25-9-5-7-23(32(25)36)22-6-4-8-24(31(22)35)26-15-39-28(33(42-26)46-2)14-38-13-21-10-11-30(45)41-21/h4-9,15-16,19-21,38H,10-14,17-18H2,1-3H3,(H,41,45)/t19-,20+,21+/m1/s1
• InChIKey: APLAQANOYXMGEF-HKBOAZHASA-N
• XLogP: 5.89
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-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-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 139457642) is (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-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-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-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-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-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](F)C[C@H]5C)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-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is APLAQANOYXMGEF-HKBOAZHASA-N. The full InChI is InChI=1S/C34H36Cl2FN7O3/c1-19-12-20(37)17-44(19)18-29-34(47-3)43-27(16-40-29)25-9-5-7-23(32(25)36)22-6-4-8-24(31(22)35)26-15-39-28(33(42-26)46-2)14-38-13-21-10-11-30(45)41-21/h4-9,15-16,19-21,38H,10-14,17-18H2,1-3H3,(H,41,45)/t19-,20+,21+/m1/s1.

What are the key properties of (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-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-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 680.61 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139457642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).