(2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone

C30H34FN3O5S — CID 142424248

About (2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone

(2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 142424248) has the molecular formula C30H34FN3O5S and a molecular weight of 567.68 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
• PubChem CID: 142424248
• Molecular Formula: C30H34FN3O5S
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.22
• IUPAC Name: (2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
• SMILES: CO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cc(F)cc(CS(=O)(=O)N2CCCC2c2ccccn2)c1
• InChI: InChI=1S/C30H34FN3O5S/c1-20-9-10-21(2)25(13-20)30(35)33-17-28(38-3)29(18-33)39-24-15-22(14-23(31)16-24)19-40(36,37)34-12-6-8-27(34)26-7-4-5-11-32-26/h4-5,7,9-11,13-16,27-29H,6,8,12,17-19H2,1-3H3/t27?,28-,29-/m1/s1
• InChIKey: OIZQXCCQHBXEFY-NPQGXCPKSA-N
• XLogP: 4.42
• TPSA: 89.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone?

The IUPAC name of (2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone (CID 142424248) is (2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone.

What is the SMILES notation for (2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone?

The canonical SMILES for (2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone is CO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cc(F)cc(CS(=O)(=O)N2CCCC2c2ccccn2)c1.

What is the InChIKey of (2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone?

The InChIKey is OIZQXCCQHBXEFY-NPQGXCPKSA-N. The full InChI is InChI=1S/C30H34FN3O5S/c1-20-9-10-21(2)25(13-20)30(35)33-17-28(38-3)29(18-33)39-24-15-22(14-23(31)16-24)19-40(36,37)34-12-6-8-27(34)26-7-4-5-11-32-26/h4-5,7,9-11,13-16,27-29H,6,8,12,17-19H2,1-3H3/t27?,28-,29-/m1/s1.

What are the key properties of (2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone?

(2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 567.68 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dimethylphenyl)-[(3R,4R)-3-[3-fluoro-5-[(2-pyridin-2-ylpyrrolidin-1-yl)sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 142424248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).