1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea

C20H20ClF3N6O2 — CID 164609247

IUPAC1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)cn2)cc(Cl)n1
InChIInChI=1S/C20H20ClF3N6O2/c1-4-32-17-7-12(6-16(21)28-17)27-19(31)26-8-13-5-11(2)14(9-25-13)15-10-30(3)29-18(15)20(22,23)24/h5-7,9-10H,4,8H2,1-3H3,(H2,26,27,28,31)
InChIKeyLFUJDODKDQAKJC-UHFFFAOYSA-N
MW468.87 g/mol
LogP4.58
Rot. Bonds6

About 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea

1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea (PubChem CID 164609247) has the molecular formula C20H20ClF3N6O2 and a molecular weight of 468.87 g/mol. Its IUPAC name is 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea
PubChem CID164609247
Molecular FormulaC20H20ClF3N6O2
Molecular Weight468.87 g/mol
Exact Mass468.13
IUPAC Name1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)cn2)cc(Cl)n1
InChIInChI=1S/C20H20ClF3N6O2/c1-4-32-17-7-12(6-16(21)28-17)27-19(31)26-8-13-5-11(2)14(9-25-13)15-10-30(3)29-18(15)20(22,23)24/h5-7,9-10H,4,8H2,1-3H3,(H2,26,27,28,31)
InChIKeyLFUJDODKDQAKJC-UHFFFAOYSA-N
XLogP4.58
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea?
The IUPAC name of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea (CID 164609247) is 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea.
What is the SMILES notation for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea?
The canonical SMILES for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea is CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)cn2)cc(Cl)n1.
What is the InChIKey of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea?
The InChIKey is LFUJDODKDQAKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2/c1-4-32-17-7-12(6-16(21)28-17)27-19(31)26-8-13-5-11(2)14(9-25-13)15-10-30(3)29-18(15)20(22,23)24/h5-7,9-10H,4,8H2,1-3H3,(H2,26,27,28,31).
What are the key properties of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea?
1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea has a molecular weight of 468.87 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[4-methyl-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]methyl]urea is sourced from PubChem (CID 164609247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).