[3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

C26H20F4N4O3 — CID 118273313

About [3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

[3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273313) has the molecular formula C26H20F4N4O3 and a molecular weight of 512.46 g/mol. Its IUPAC name is [3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
• PubChem CID: 118273313
• Molecular Formula: C26H20F4N4O3
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.15
• IUPAC Name: [3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
• SMILES: O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC(F)(COc2ccncc2)C1
• InChI: InChI=1S/C26H20F4N4O3/c27-25(16-36-19-7-10-31-11-8-19)9-12-34(15-25)24(35)22-4-1-17-13-20(3-5-21(17)33-22)37-23-6-2-18(14-32-23)26(28,29)30/h1-8,10-11,13-14H,9,12,15-16H2
• InChIKey: SCBMNGITEASPSA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 77.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

The IUPAC name of [3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273313) is [3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

What is the SMILES notation for [3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

The canonical SMILES for [3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCC(F)(COc2ccncc2)C1.

What is the InChIKey of [3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

The InChIKey is SCBMNGITEASPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O3/c27-25(16-36-19-7-10-31-11-8-19)9-12-34(15-25)24(35)22-4-1-17-13-20(3-5-21(17)33-22)37-23-6-2-18(14-32-23)26(28,29)30/h1-8,10-11,13-14H,9,12,15-16H2.

What are the key properties of [3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?

[3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 512.46 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).