2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

C47H38ClF6N11O4 — CID 161221396

About 2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 161221396) has the molecular formula C47H38ClF6N11O4 and a molecular weight of 970.33 g/mol. Its IUPAC name is 2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
• PubChem CID: 161221396
• Molecular Formula: C47H38ClF6N11O4
• Molecular Weight: 970.33 g/mol
• Exact Mass: 969.27
• IUPAC Name: 2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
• SMILES: CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)ccn2)ccn1.[C-]#[N+]c1ccc(-n2nc(C(F)(F)F)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)cc1
• InChI: InChI=1S/C24H19F3N6O2.C23H19ClF3N5O2/c1-23(2,34)19-12-16(8-10-29-19)31-21-13-18(9-11-30-21)35-22-14-20(24(25,26)27)32-33(22)17-6-4-15(28-3)5-7-17;1-22(2,33)18-11-15(7-9-28-18)30-20-12-17(8-10-29-20)34-21-13-19(23(25,26)27)31-32(21)16-5-3-14(24)4-6-16/h4-14,34H,1-2H3,(H,29,30,31);3-13,33H,1-2H3,(H,28,29,30)
• InChIKey: UXODQSJFEVWUNY-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 174.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.33
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 161221396) is 2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)ccn2)ccn1.[C-]#[N+]c1ccc(-n2nc(C(F)(F)F)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)cc1.

What is the InChIKey of 2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?

The InChIKey is UXODQSJFEVWUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2.C23H19ClF3N5O2/c1-23(2,34)19-12-16(8-10-29-19)31-21-13-18(9-11-30-21)35-22-14-20(24(25,26)27)32-33(22)17-6-4-15(28-3)5-7-17;1-22(2,33)18-11-15(7-9-28-18)30-20-12-17(8-10-29-20)34-21-13-19(23(25,26)27)31-32(21)16-5-3-14(24)4-6-16/h4-14,34H,1-2H3,(H,29,30,31);3-13,33H,1-2H3,(H,28,29,30).

What are the key properties of 2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?

2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 970.33 g/mol, XLogP of 12.09, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol;2-[4-[[4-[1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 161221396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).