(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one

C37H38Cl2N8O3 — CID 139457799

About (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 139457799) has the molecular formula C37H38Cl2N8O3 and a molecular weight of 713.67 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 139457799
• Molecular Formula: C37H38Cl2N8O3
• Molecular Weight: 713.67 g/mol
• Exact Mass: 712.24
• IUPAC Name: (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc5c(CNC[C@@H]6CCC(=O)N6)cn(C)c5n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H38Cl2N8O3/c1-47-20-21(15-40-16-22-9-13-32(48)43-22)24-11-12-29(45-36(24)47)27-7-3-5-25(34(27)38)26-6-4-8-28(35(26)39)30-19-42-31(37(46-30)50-2)18-41-17-23-10-14-33(49)44-23/h3-8,11-12,19-20,22-23,40-41H,9-10,13-18H2,1-2H3,(H,43,48)(H,44,49)/t22-,23-/m0/s1
• InChIKey: IRIXIVWZRZEPAS-GOTSBHOMSA-N
• XLogP: 5.42
• TPSA: 135.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one (CID 139457799) is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc5c(CNC[C@@H]6CCC(=O)N6)cn(C)c5n4)c3Cl)c2Cl)cnc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is IRIXIVWZRZEPAS-GOTSBHOMSA-N. The full InChI is InChI=1S/C37H38Cl2N8O3/c1-47-20-21(15-40-16-22-9-13-32(48)43-22)24-11-12-29(45-36(24)47)27-7-3-5-25(34(27)38)26-6-4-8-28(35(26)39)30-19-42-31(37(46-30)50-2)18-41-17-23-10-14-33(49)44-23/h3-8,11-12,19-20,22-23,40-41H,9-10,13-18H2,1-2H3,(H,43,48)(H,44,49)/t22-,23-/m0/s1.

What are the key properties of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 713.67 g/mol, XLogP of 5.42, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 139457799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).