2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone

C23H23F3N6O — CID 158447913

About 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone

2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone (PubChem CID 158447913) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone
• PubChem CID: 158447913
• Molecular Formula: C23H23F3N6O
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.19
• IUPAC Name: 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone
• SMILES: Nc1ccc(-c2cc(C(F)(F)F)ccn2)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1
• InChI: InChI=1S/C23H23F3N6O/c24-23(25,26)15-5-8-30-19(11-15)18-4-3-17(28)22(31-18)21(33)10-14-12-29-7-6-20(14)32-9-1-2-16(27)13-32/h3-8,11-12,16H,1-2,9-10,13,27-28H2/t16-/m0/s1
• InChIKey: HDPRAJXNJQFVQA-INIZCTEOSA-N
• XLogP: 3.49
• TPSA: 111.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone?

The IUPAC name of 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone (CID 158447913) is 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone?

The canonical SMILES for 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone is Nc1ccc(-c2cc(C(F)(F)F)ccn2)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.

What is the InChIKey of 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone?

The InChIKey is HDPRAJXNJQFVQA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23F3N6O/c24-23(25,26)15-5-8-30-19(11-15)18-4-3-17(28)22(31-18)21(33)10-14-12-29-7-6-20(14)32-9-1-2-16(27)13-32/h3-8,11-12,16H,1-2,9-10,13,27-28H2/t16-/m0/s1.

What are the key properties of 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone?

2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone has a molecular weight of 456.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 158447913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).