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

C21H32F3N5O2 — CID 162186474

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

(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen (PubChem CID 162186474) has the molecular formula C21H32F3N5O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen
• PubChem CID: 162186474
• Molecular Formula: C21H32F3N5O2
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.25
• IUPAC Name: (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen
• SMILES: CC(C)C[C@H]1CN(c2ccc(OCC(F)(F)F)c(C(=O)c3cccnc3N)n2)CCN1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H26F3N5O2.3H2/c1-13(2)10-14-11-29(9-8-26-14)17-6-5-16(31-12-21(22,23)24)18(28-17)19(30)15-4-3-7-27-20(15)25;;;/h3-7,13-14,26H,8-12H2,1-2H3,(H2,25,27);3*1H/t14-;;;/m0.../s1
• InChIKey: ZPSHNRWKVWIGFU-ZSOSHZMMSA-N
• XLogP: 3.79
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen (CID 162186474) is (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen.

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

The canonical SMILES for (2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen is CC(C)C[C@H]1CN(c2ccc(OCC(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-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen?

The InChIKey is ZPSHNRWKVWIGFU-ZSOSHZMMSA-N. The full InChI is InChI=1S/C21H26F3N5O2.3H2/c1-13(2)10-14-11-29(9-8-26-14)17-6-5-16(31-12-21(22,23)24)18(28-17)19(30)15-4-3-7-27-20(15)25;;;/h3-7,13-14,26H,8-12H2,1-2H3,(H2,25,27);3*1H/t14-;;;/m0.../s1.

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

(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen has a molecular weight of 443.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;molecular hydrogen is sourced from PubChem (CID 162186474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).