5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C21H21ClF5N5O3 — CID 157270125

About 5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 157270125) has the molecular formula C21H21ClF5N5O3 and a molecular weight of 521.87 g/mol. Its IUPAC name is 5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 157270125
• Molecular Formula: C21H21ClF5N5O3
• Molecular Weight: 521.87 g/mol
• Exact Mass: 521.13
• IUPAC Name: 5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: CCc1ccc(-c2cc(OCCNc3ncnc(C(F)F)c3Cl)nn2C)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H20ClF2N5O.C2HF3O2/c1-3-12-4-6-13(7-5-12)14-10-15(26-27(14)2)28-9-8-23-19-16(20)17(18(21)22)24-11-25-19;3-2(4,5)1(6)7/h4-7,10-11,18H,3,8-9H2,1-2H3,(H,23,24,25);(H,6,7)
• InChIKey: VRDSKNRINFRNDN-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.87
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 157270125) is 5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is CCc1ccc(-c2cc(OCCNc3ncnc(C(F)F)c3Cl)nn2C)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is VRDSKNRINFRNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N5O.C2HF3O2/c1-3-12-4-6-13(7-5-12)14-10-15(26-27(14)2)28-9-8-23-19-16(20)17(18(21)22)24-11-25-19;3-2(4,5)1(6)7/h4-7,10-11,18H,3,8-9H2,1-2H3,(H,23,24,25);(H,6,7).

What are the key properties of 5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 521.87 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-(difluoromethyl)-N-[2-[5-(4-ethylphenyl)-1-methylpyrazol-3-yl]oxyethyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157270125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).