[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol

C22H26F3N5O3 — CID 138555747

About [ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol

[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol (PubChem CID 138555747) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is [ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: [ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol
• PubChem CID: 138555747
• Molecular Formula: C22H26F3N5O3
• Molecular Weight: 465.48 g/mol
• Exact Mass: 465.20
• IUPAC Name: [ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol
• SMILES: CCN(C(O)c1cc(OC)ncc1-c1ccn(C)n1)[C@@H](C)COc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C22H26F3N5O3/c1-5-30(14(2)13-33-19-7-6-15(11-26-19)22(23,24)25)21(31)16-10-20(32-4)27-12-17(16)18-8-9-29(3)28-18/h6-12,14,21,31H,5,13H2,1-4H3/t14-,21?/m0/s1
• InChIKey: RCJORFHVVSYCFT-YXWRBFHGSA-N
• XLogP: 3.68
• TPSA: 85.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol?

The IUPAC name of [ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol (CID 138555747) is [ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol.

What is the SMILES notation for [ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol?

The canonical SMILES for [ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol is CCN(C(O)c1cc(OC)ncc1-c1ccn(C)n1)[C@@H](C)COc1ccc(C(F)(F)F)cn1.

What is the InChIKey of [ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol?

The InChIKey is RCJORFHVVSYCFT-YXWRBFHGSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-5-30(14(2)13-33-19-7-6-15(11-26-19)22(23,24)25)21(31)16-10-20(32-4)27-12-17(16)18-8-9-29(3)28-18/h6-12,14,21,31H,5,13H2,1-4H3/t14-,21?/m0/s1.

What are the key properties of [ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol?

[ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol has a molecular weight of 465.48 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [ethyl-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]amino]-[2-methoxy-5-(1-methylpyrazol-3-yl)-4-pyridinyl]methanol is sourced from PubChem (CID 138555747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).