N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide

C27H30FN3O2 — CID 118003477

About N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide

N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide (PubChem CID 118003477) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
• PubChem CID: 118003477
• Molecular Formula: C27H30FN3O2
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.23
• IUPAC Name: N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
• SMILES: Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)cnc1F
• InChI: InChI=1S/C27H30FN3O2/c1-18-14-20(16-29-26(18)28)17-31(2)27(33)22-10-8-19(9-11-22)15-23-12-13-24(30-23)25(32)21-6-4-3-5-7-21/h3-11,14,16,23-25,30,32H,12-13,15,17H2,1-2H3/t23-,24+,25+/m0/s1
• InChIKey: RUOQOHMFEZJYIP-ISJGIBHGSA-N
• XLogP: 4.20
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
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 N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide?

The IUPAC name of N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide (CID 118003477) is N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide.

What is the SMILES notation for N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide?

The canonical SMILES for N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide is Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)cnc1F.

What is the InChIKey of N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide?

The InChIKey is RUOQOHMFEZJYIP-ISJGIBHGSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-18-14-20(16-29-26(18)28)17-31(2)27(33)22-10-8-19(9-11-22)15-23-12-13-24(30-23)25(32)21-6-4-3-5-7-21/h3-11,14,16,23-25,30,32H,12-13,15,17H2,1-2H3/t23-,24+,25+/m0/s1.

What are the key properties of N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide?

N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide has a molecular weight of 447.55 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 118003477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).