[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone

C22H24ClF2N3O2 — CID 118037523

About [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone

[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone (PubChem CID 118037523) has the molecular formula C22H24ClF2N3O2 and a molecular weight of 435.90 g/mol. Its IUPAC name is [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone
• PubChem CID: 118037523
• Molecular Formula: C22H24ClF2N3O2
• Molecular Weight: 435.90 g/mol
• Exact Mass: 435.15
• IUPAC Name: [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone
• SMILES: CN[C@@H](C)C/C=C/c1cnc(Cl)c(O[C@@H]2CCN(C(=O)c3ccc(F)cc3F)C2)c1
• InChI: InChI=1S/C22H24ClF2N3O2/c1-14(26-2)4-3-5-15-10-20(21(23)27-12-15)30-17-8-9-28(13-17)22(29)18-7-6-16(24)11-19(18)25/h3,5-7,10-12,14,17,26H,4,8-9,13H2,1-2H3/b5-3+/t14-,17+/m0/s1
• InChIKey: TUGQBGDYHRJEJA-QTMPQWSYSA-N
• XLogP: 4.32
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.90
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone?

The IUPAC name of [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone (CID 118037523) is [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone.

What is the SMILES notation for [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone?

The canonical SMILES for [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone is CN[C@@H](C)C/C=C/c1cnc(Cl)c(O[C@@H]2CCN(C(=O)c3ccc(F)cc3F)C2)c1.

What is the InChIKey of [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone?

The InChIKey is TUGQBGDYHRJEJA-QTMPQWSYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O2/c1-14(26-2)4-3-5-15-10-20(21(23)27-12-15)30-17-8-9-28(13-17)22(29)18-7-6-16(24)11-19(18)25/h3,5-7,10-12,14,17,26H,4,8-9,13H2,1-2H3/b5-3+/t14-,17+/m0/s1.

What are the key properties of [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone?

[(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 435.90 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[2-chloro-5-[(E,4S)-4-(methylamino)pent-1-enyl]-3-pyridinyl]oxy]pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 118037523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).