(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C33H37ClFN7O3 — CID 171815724

About (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815724) has the molecular formula C33H37ClFN7O3 and a molecular weight of 634.16 g/mol. Its IUPAC name is (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 171815724
• Molecular Formula: C33H37ClFN7O3
• Molecular Weight: 634.16 g/mol
• Exact Mass: 633.26
• IUPAC Name: (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC[C@@H](C)O)c4F)c3Cl)c2C)ccc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C33H37ClFN7O3/c1-19(43)15-36-16-21-11-13-39-32(30(21)35)41-27-6-4-5-25(29(27)34)31-20(2)24(12-14-38-31)26-9-7-22(33(42-26)45-3)17-37-18-23-8-10-28(44)40-23/h4-7,9,11-14,19,23,36-37,43H,8,10,15-18H2,1-3H3,(H,39,41)(H,40,44)/t19-,23-/m1/s1
• InChIKey: MLPWZWBGSQCQIU-AUSIDOKSSA-N
• XLogP: 4.90
• TPSA: 133.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.16
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 171815724) is (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc(Nc4nccc(CNC[C@@H](C)O)c4F)c3Cl)c2C)ccc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is MLPWZWBGSQCQIU-AUSIDOKSSA-N. The full InChI is InChI=1S/C33H37ClFN7O3/c1-19(43)15-36-16-21-11-13-39-32(30(21)35)41-27-6-4-5-25(29(27)34)31-20(2)24(12-14-38-31)26-9-7-22(33(42-26)45-3)17-37-18-23-8-10-28(44)40-23/h4-7,9,11-14,19,23,36-37,43H,8,10,15-18H2,1-3H3,(H,39,41)(H,40,44)/t19-,23-/m1/s1.

What are the key properties of (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 634.16 g/mol, XLogP of 4.90, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).