(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen

C20H30F3N5O — CID 161397351

About (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen

(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen (PubChem CID 161397351) has the molecular formula C20H30F3N5O and a molecular weight of 413.49 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
• PubChem CID: 161397351
• Molecular Formula: C20H30F3N5O
• Molecular Weight: 413.49 g/mol
• Exact Mass: 413.24
• IUPAC Name: (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen
• SMILES: CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H24F3N5O.3H2/c1-12(2)10-13-11-28(9-8-25-13)16-6-5-15(20(21,22)23)17(27-16)18(29)14-4-3-7-26-19(14)24;;;/h3-7,12-13,25H,8-11H2,1-2H3,(H2,24,26);3*1H/t13-;;;/m0.../s1
• InChIKey: VTTWPFSNKRARDC-JEZXJMRTSA-N
• XLogP: 3.87
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?

The IUPAC name of (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen (CID 161397351) is (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen.

What is the SMILES notation for (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?

The canonical SMILES for (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen is CC(C)C[C@H]1CN(c2ccc(C(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1.[H][H].[H][H].[H][H].

What is the InChIKey of (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?

The InChIKey is VTTWPFSNKRARDC-JEZXJMRTSA-N. The full InChI is InChI=1S/C20H24F3N5O.3H2/c1-12(2)10-13-11-28(9-8-25-13)16-6-5-15(20(21,22)23)17(27-16)18(29)14-4-3-7-26-19(14)24;;;/h3-7,12-13,25H,8-11H2,1-2H3,(H2,24,26);3*1H/t13-;;;/m0.../s1.

What are the key properties of (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen?

(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen has a molecular weight of 413.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(trifluoromethyl)-2-pyridinyl]methanone;molecular hydrogen is sourced from PubChem (CID 161397351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).