[3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone

C25H21F4N5O — CID 139504885

About [3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone

[3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone (PubChem CID 139504885) has the molecular formula C25H21F4N5O and a molecular weight of 483.47 g/mol. Its IUPAC name is [3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone.

Molecular Properties

• Compound Name: [3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
• PubChem CID: 139504885
• Molecular Formula: C25H21F4N5O
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.17
• IUPAC Name: [3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
• SMILES: Cc1cnc(C(=O)N2CC3CC34CC(Nc3ccc(C(F)(F)F)cn3)C24)c(-c2ncccc2F)c1
• InChI: InChI=1S/C25H21F4N5O/c1-13-7-16(20-17(26)3-2-6-30-20)21(32-10-13)23(35)34-12-15-8-24(15)9-18(22(24)34)33-19-5-4-14(11-31-19)25(27,28)29/h2-7,10-11,15,18,22H,8-9,12H2,1H3,(H,31,33)
• InChIKey: NLIYFPBWCJLTHW-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?

The IUPAC name of [3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone (CID 139504885) is [3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone.

What is the SMILES notation for [3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?

The canonical SMILES for [3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone is Cc1cnc(C(=O)N2CC3CC34CC(Nc3ccc(C(F)(F)F)cn3)C24)c(-c2ncccc2F)c1.

What is the InChIKey of [3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?

The InChIKey is NLIYFPBWCJLTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O/c1-13-7-16(20-17(26)3-2-6-30-20)21(32-10-13)23(35)34-12-15-8-24(15)9-18(22(24)34)33-19-5-4-14(11-31-19)25(27,28)29/h2-7,10-11,15,18,22H,8-9,12H2,1H3,(H,31,33).

What are the key properties of [3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?

[3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone has a molecular weight of 483.47 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone is sourced from PubChem (CID 139504885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).