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

C37H36Cl3N7O3 — CID 166516789

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

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166516789) has the molecular formula C37H36Cl3N7O3 and a molecular weight of 733.10 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 166516789
• Molecular Formula: C37H36Cl3N7O3
• Molecular Weight: 733.10 g/mol
• Exact Mass: 731.19
• IUPAC Name: (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc5[nH]c(CNC[C@@H]6CCC(=O)N6)c(Cl)c5n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H36Cl3N7O3/c1-50-37-20(16-41-17-21-9-14-31(48)43-21)8-11-28(47-37)26-7-3-5-24(34(26)39)23-4-2-6-25(33(23)38)27-12-13-29-36(46-27)35(40)30(45-29)19-42-18-22-10-15-32(49)44-22/h2-8,11-13,21-22,41-42,45H,9-10,14-19H2,1H3,(H,43,48)(H,44,49)/t21-,22-/m0/s1
• InChIKey: GDZUFWKXUJJIGJ-VXKWHMMOSA-N
• XLogP: 6.66
• TPSA: 133.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.10
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 166516789) is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

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

The canonical SMILES for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc5[nH]c(CNC[C@@H]6CCC(=O)N6)c(Cl)c5n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is GDZUFWKXUJJIGJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C37H36Cl3N7O3/c1-50-37-20(16-41-17-21-9-14-31(48)43-21)8-11-28(47-37)26-7-3-5-24(34(26)39)23-4-2-6-25(33(23)38)27-12-13-29-36(46-27)35(40)30(45-29)19-42-18-22-10-15-32(49)44-22/h2-8,11-13,21-22,41-42,45H,9-10,14-19H2,1H3,(H,43,48)(H,44,49)/t21-,22-/m0/s1.

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

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 733.10 g/mol, XLogP of 6.66, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-chloro-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166516789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).