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

C21H21F6N7O3 — CID 137377728

IUPAC1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)Nc2cc(C(F)(F)F)nc(OCCO)c2C)nnc1-c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C21H21F6N7O3/c1-10-6-12(31-32-16(10)13-9-34(3)33-17(13)21(25,26)27)8-28-19(36)29-14-7-15(20(22,23)24)30-18(11(14)2)37-5-4-35/h6-7,9,35H,4-5,8H2,1-3H3,(H2,28,29,30,36)
InChIKeyHCFGOGOVSUWZQW-UHFFFAOYSA-N
MW533.43 g/mol
LogP3.62
Rot. Bonds7

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

1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377728) has the molecular formula C21H21F6N7O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377728
Molecular FormulaC21H21F6N7O3
Molecular Weight533.43 g/mol
Exact Mass533.16
IUPAC Name1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)Nc2cc(C(F)(F)F)nc(OCCO)c2C)nnc1-c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C21H21F6N7O3/c1-10-6-12(31-32-16(10)13-9-34(3)33-17(13)21(25,26)27)8-28-19(36)29-14-7-15(20(22,23)24)30-18(11(14)2)37-5-4-35/h6-7,9,35H,4-5,8H2,1-3H3,(H2,28,29,30,36)
InChIKeyHCFGOGOVSUWZQW-UHFFFAOYSA-N
XLogP3.62
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The IUPAC name of 1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377728) is 1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-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-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is Cc1cc(CNC(=O)Nc2cc(C(F)(F)F)nc(OCCO)c2C)nnc1-c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is HCFGOGOVSUWZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N7O3/c1-10-6-12(31-32-16(10)13-9-34(3)33-17(13)21(25,26)27)8-28-19(36)29-14-7-15(20(22,23)24)30-18(11(14)2)37-5-4-35/h6-7,9,35H,4-5,8H2,1-3H3,(H2,28,29,30,36).
What are the key properties of 1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea has a molecular weight of 533.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)-3-methyl-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea is sourced from PubChem (CID 137377728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).