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

C20H21ClF3N7O2 — CID 137377828

IUPAC1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1nc(Cl)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIInChI=1S/C20H21ClF3N7O2/c1-5-33-18-11(3)14(7-15(21)27-18)26-19(32)25-8-12-6-10(2)16(29-28-12)13-9-31(4)30-17(13)20(22,23)24/h6-7,9H,5,8H2,1-4H3,(H2,25,26,27,32)
InChIKeyXKAMQCNGMAKYLI-UHFFFAOYSA-N
MW483.88 g/mol
LogP4.28
Rot. Bonds6

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

1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377828) has the molecular formula C20H21ClF3N7O2 and a molecular weight of 483.88 g/mol. Its IUPAC name is 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377828
Molecular FormulaC20H21ClF3N7O2
Molecular Weight483.88 g/mol
Exact Mass483.14
IUPAC Name1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCCOc1nc(Cl)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C
InChIInChI=1S/C20H21ClF3N7O2/c1-5-33-18-11(3)14(7-15(21)27-18)26-19(32)25-8-12-6-10(2)16(29-28-12)13-9-31(4)30-17(13)20(22,23)24/h6-7,9H,5,8H2,1-4H3,(H2,25,26,27,32)
InChIKeyXKAMQCNGMAKYLI-UHFFFAOYSA-N
XLogP4.28
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.88
LogP ≤ 54.28
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-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377828) is 1-(6-chloro-2-ethoxy-3-methyl-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-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is CCOc1nc(Cl)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C.
What is the InChIKey of 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is XKAMQCNGMAKYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N7O2/c1-5-33-18-11(3)14(7-15(21)27-18)26-19(32)25-8-12-6-10(2)16(29-28-12)13-9-31(4)30-17(13)20(22,23)24/h6-7,9H,5,8H2,1-4H3,(H2,25,26,27,32).
What are the key properties of 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 483.88 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-ethoxy-3-methyl-4-pyridinyl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).