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

C21H21F6N7O4 — CID 137377726

IUPAC1-[2-(2,3-dihydroxypropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)Nc2cc(OCC(O)CO)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C21H21F6N7O4/c1-10-3-12(31-32-17(10)14-7-34(2)33-18(14)21(25,26)27)6-28-19(37)29-11-4-15(20(22,23)24)30-16(5-11)38-9-13(36)8-35/h3-5,7,13,35-36H,6,8-9H2,1-2H3,(H2,28,29,30,37)
InChIKeyIJMWVBUONVBVDG-UHFFFAOYSA-N
MW549.43 g/mol
LogP2.67
Rot. Bonds8

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

1-[2-(2,3-dihydroxypropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (PubChem CID 137377726) has the molecular formula C21H21F6N7O4 and a molecular weight of 549.43 g/mol. Its IUPAC name is 1-[2-(2,3-dihydroxypropoxy)-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-(2,3-dihydroxypropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
PubChem CID137377726
Molecular FormulaC21H21F6N7O4
Molecular Weight549.43 g/mol
Exact Mass549.16
IUPAC Name1-[2-(2,3-dihydroxypropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
SMILESCc1cc(CNC(=O)Nc2cc(OCC(O)CO)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C21H21F6N7O4/c1-10-3-12(31-32-17(10)14-7-34(2)33-18(14)21(25,26)27)6-28-19(37)29-11-4-15(20(22,23)24)30-16(5-11)38-9-13(36)8-35/h3-5,7,13,35-36H,6,8-9H2,1-2H3,(H2,28,29,30,37)
InChIKeyIJMWVBUONVBVDG-UHFFFAOYSA-N
XLogP2.67
TPSA147.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.43
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-(2,3-dihydroxypropoxy)-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-(2,3-dihydroxypropoxy)-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-(2,3-dihydroxypropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea (CID 137377726) is 1-[2-(2,3-dihydroxypropoxy)-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-(2,3-dihydroxypropoxy)-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-(2,3-dihydroxypropoxy)-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(OCC(O)CO)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 1-[2-(2,3-dihydroxypropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
The InChIKey is IJMWVBUONVBVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N7O4/c1-10-3-12(31-32-17(10)14-7-34(2)33-18(14)21(25,26)27)6-28-19(37)29-11-4-15(20(22,23)24)30-16(5-11)38-9-13(36)8-35/h3-5,7,13,35-36H,6,8-9H2,1-2H3,(H2,28,29,30,37).
What are the key properties of 1-[2-(2,3-dihydroxypropoxy)-6-(trifluoromethyl)-4-pyridinyl]-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea?
1-[2-(2,3-dihydroxypropoxy)-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 549.43 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydroxypropoxy)-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 137377726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).