5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one

C20H20F5N5O2 — CID 166936917

IUPAC5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one
SMILESCNCCNc1ccc(C(F)(F)F)c(-n2c(=O)cc(-c3c(F)cc(OC)cc3F)n2C)n1
InChIInChI=1S/C20H20F5N5O2/c1-26-6-7-27-16-5-4-12(20(23,24)25)19(28-16)30-17(31)10-15(29(30)2)18-13(21)8-11(32-3)9-14(18)22/h4-5,8-10,26H,6-7H2,1-3H3,(H,27,28)
InChIKeyAYQIVEJHGCYJDJ-UHFFFAOYSA-N
MW457.40 g/mol
LogP3.17
Rot. Bonds7

About 5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one

5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one (PubChem CID 166936917) has the molecular formula C20H20F5N5O2 and a molecular weight of 457.40 g/mol. Its IUPAC name is 5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one.

Molecular Properties

Compound Name5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one
PubChem CID166936917
Molecular FormulaC20H20F5N5O2
Molecular Weight457.40 g/mol
Exact Mass457.15
IUPAC Name5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one
SMILESCNCCNc1ccc(C(F)(F)F)c(-n2c(=O)cc(-c3c(F)cc(OC)cc3F)n2C)n1
InChIInChI=1S/C20H20F5N5O2/c1-26-6-7-27-16-5-4-12(20(23,24)25)19(28-16)30-17(31)10-15(29(30)2)18-13(21)8-11(32-3)9-14(18)22/h4-5,8-10,26H,6-7H2,1-3H3,(H,27,28)
InChIKeyAYQIVEJHGCYJDJ-UHFFFAOYSA-N
XLogP3.17
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one?
The IUPAC name of 5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one (CID 166936917) is 5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one.
What is the SMILES notation for 5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one?
The canonical SMILES for 5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one is CNCCNc1ccc(C(F)(F)F)c(-n2c(=O)cc(-c3c(F)cc(OC)cc3F)n2C)n1.
What is the InChIKey of 5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one?
The InChIKey is AYQIVEJHGCYJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N5O2/c1-26-6-7-27-16-5-4-12(20(23,24)25)19(28-16)30-17(31)10-15(29(30)2)18-13(21)8-11(32-3)9-14(18)22/h4-5,8-10,26H,6-7H2,1-3H3,(H,27,28).
What are the key properties of 5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one?
5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one has a molecular weight of 457.40 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluoro-4-methoxyphenyl)-1-methyl-2-[6-[2-(methylamino)ethylamino]-3-(trifluoromethyl)-2-pyridinyl]pyrazol-3-one is sourced from PubChem (CID 166936917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).