3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide

C33H33FN4O3 — CID 134391671

About 3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide

3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide (PubChem CID 134391671) has the molecular formula C33H33FN4O3 and a molecular weight of 552.65 g/mol. Its IUPAC name is 3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: 3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
• PubChem CID: 134391671
• Molecular Formula: C33H33FN4O3
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.25
• IUPAC Name: 3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
• SMILES: Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)nc4)c3)ccc2O[C@H]2CCNC2)cc1
• InChI: InChI=1S/C33H33FN4O3/c1-21-2-4-22(5-3-21)29-17-25(8-10-31(29)41-27-13-15-36-20-27)38-33(39)23-6-9-30(40-26-12-14-35-19-26)28(16-23)24-7-11-32(34)37-18-24/h2-11,16-18,26-27,35-36H,12-15,19-20H2,1H3,(H,38,39)/t26-,27-/m0/s1
• InChIKey: XBRAMYIGSSYEAG-SVBPBHIXSA-N
• XLogP: 5.60
• TPSA: 84.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?

The IUPAC name of 3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide (CID 134391671) is 3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide.

What is the SMILES notation for 3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?

The canonical SMILES for 3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide is Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)nc4)c3)ccc2O[C@H]2CCNC2)cc1.

What is the InChIKey of 3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?

The InChIKey is XBRAMYIGSSYEAG-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H33FN4O3/c1-21-2-4-22(5-3-21)29-17-25(8-10-31(29)41-27-13-15-36-20-27)38-33(39)23-6-9-30(40-26-12-14-35-19-26)28(16-23)24-7-11-32(34)37-18-24/h2-11,16-18,26-27,35-36H,12-15,19-20H2,1H3,(H,38,39)/t26-,27-/m0/s1.

What are the key properties of 3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?

3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide has a molecular weight of 552.65 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 134391671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).