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

C37H40Cl2N6O3 — CID 166692625

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

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-methoxypropylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 166692625) has the molecular formula C37H40Cl2N6O3 and a molecular weight of 687.67 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-methoxypropylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-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-[(2-methoxypropylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 166692625
• Molecular Formula: C37H40Cl2N6O3
• Molecular Weight: 687.67 g/mol
• Exact Mass: 686.25
• IUPAC Name: (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-methoxypropylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc5c(CNCC(C)OC)cn(C)c5n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C37H40Cl2N6O3/c1-22(47-3)17-40-19-24-21-45(2)36-26(24)13-15-31(43-36)29-9-5-7-27(34(29)38)28-8-6-10-30(35(28)39)32-14-11-23(37(44-32)48-4)18-41-20-25-12-16-33(46)42-25/h5-11,13-15,21-22,25,40-41H,12,16-20H2,1-4H3,(H,42,46)/t22?,25-/m0/s1
• InChIKey: UKSKJINUXLFZMM-TUXUZCGSSA-N
• XLogP: 6.78
• TPSA: 102.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.67
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-methoxypropylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-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-[(2-methoxypropylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 166692625) is (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-methoxypropylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-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-[(2-methoxypropylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-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-[(2-methoxypropylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4ccc5c(CNCC(C)OC)cn(C)c5n4)c3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

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

The InChIKey is UKSKJINUXLFZMM-TUXUZCGSSA-N. The full InChI is InChI=1S/C37H40Cl2N6O3/c1-22(47-3)17-40-19-24-21-45(2)36-26(24)13-15-31(43-36)29-9-5-7-27(34(29)38)28-8-6-10-30(35(28)39)32-14-11-23(37(44-32)48-4)18-41-20-25-12-16-33(46)42-25/h5-11,13-15,21-22,25,40-41H,12,16-20H2,1-4H3,(H,42,46)/t22?,25-/m0/s1.

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

(5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-methoxypropylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 687.67 g/mol, XLogP of 6.78, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[2-chloro-3-[2-chloro-3-[3-[(2-methoxypropylamino)methyl]-1-methylpyrrolo[2,3-b]pyridin-6-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 166692625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).