(2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone

C30H34FN3O3S — CID 166686608

About (2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone

(2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 166686608) has the molecular formula C30H34FN3O3S and a molecular weight of 535.69 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
• PubChem CID: 166686608
• Molecular Formula: C30H34FN3O3S
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.23
• IUPAC Name: (2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
• SMILES: COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(CSN2CCCC2c2ccc(F)nc2)c1
• InChI: InChI=1S/C30H34FN3O3S/c1-20-9-10-21(2)25(14-20)30(35)33-17-27(36-3)28(18-33)37-24-7-4-6-22(15-24)19-38-34-13-5-8-26(34)23-11-12-29(31)32-16-23/h4,6-7,9-12,14-16,26-28H,5,8,13,17-19H2,1-3H3
• InChIKey: KTSUGDYIOSSSED-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone?

The IUPAC name of (2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone (CID 166686608) is (2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone.

What is the SMILES notation for (2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone?

The canonical SMILES for (2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone is COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(CSN2CCCC2c2ccc(F)nc2)c1.

What is the InChIKey of (2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone?

The InChIKey is KTSUGDYIOSSSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3S/c1-20-9-10-21(2)25(14-20)30(35)33-17-27(36-3)28(18-33)37-24-7-4-6-22(15-24)19-38-34-13-5-8-26(34)23-11-12-29(31)32-16-23/h4,6-7,9-12,14-16,26-28H,5,8,13,17-19H2,1-3H3.

What are the key properties of (2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone?

(2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 535.69 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 166686608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).