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

C19H19ClF3N7O2 — CID 137377865

IUPAC1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1
InChIInChI=1S/C19H19ClF3N7O2/c1-4-32-15-7-11(6-14(20)26-15)25-18(31)24-8-12-5-10(2)16(28-27-12)13-9-30(3)29-17(13)19(21,22)23/h5-7,9H,4,8H2,1-3H3,(H2,24,25,26,31)
InChIKeyWBANUGXLMVIJLV-UHFFFAOYSA-N
MW469.86 g/mol
LogP3.97
Rot. Bonds6

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

1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377865) has the molecular formula C19H19ClF3N7O2 and a molecular weight of 469.86 g/mol. Its IUPAC name is 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377865
Molecular FormulaC19H19ClF3N7O2
Molecular Weight469.86 g/mol
Exact Mass469.12
IUPAC Name1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1
InChIInChI=1S/C19H19ClF3N7O2/c1-4-32-15-7-11(6-14(20)26-15)25-18(31)24-8-12-5-10(2)16(28-27-12)13-9-30(3)29-17(13)19(21,22)23/h5-7,9H,4,8H2,1-3H3,(H2,24,25,26,31)
InChIKeyWBANUGXLMVIJLV-UHFFFAOYSA-N
XLogP3.97
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.86
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377865) is 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(Cl)n1.
What is the InChIKey of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is WBANUGXLMVIJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N7O2/c1-4-32-15-7-11(6-14(20)26-15)25-18(31)24-8-12-5-10(2)16(28-27-12)13-9-30(3)29-17(13)19(21,22)23/h5-7,9H,4,8H2,1-3H3,(H2,24,25,26,31).
What are the key properties of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 469.86 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).