1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea

C21H22F3N7O4S — CID 165369660

IUPAC1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCOc1cc(-c2cnc(C(F)(F)F)cc2NC(=O)N=S(N)(=O)c2cnn3c2OCC(C)(C)C3)ccn1
InChIInChI=1S/C21H22F3N7O4S/c1-20(2)10-31-18(35-11-20)15(9-28-31)36(25,33)30-19(32)29-14-7-16(21(22,23)24)27-8-13(14)12-4-5-26-17(6-12)34-3/h4-9H,10-11H2,1-3H3,(H3,25,27,29,30,32,33)
InChIKeyKNLYEUQZJZVVSX-UHFFFAOYSA-N
MW525.51 g/mol
LogP3.72
Rot. Bonds4

About 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea

1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 165369660) has the molecular formula C21H22F3N7O4S and a molecular weight of 525.51 g/mol. Its IUPAC name is 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID165369660
Molecular FormulaC21H22F3N7O4S
Molecular Weight525.51 g/mol
Exact Mass525.14
IUPAC Name1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea
SMILESCOc1cc(-c2cnc(C(F)(F)F)cc2NC(=O)N=S(N)(=O)c2cnn3c2OCC(C)(C)C3)ccn1
InChIInChI=1S/C21H22F3N7O4S/c1-20(2)10-31-18(35-11-20)15(9-28-31)36(25,33)30-19(32)29-14-7-16(21(22,23)24)27-8-13(14)12-4-5-26-17(6-12)34-3/h4-9H,10-11H2,1-3H3,(H3,25,27,29,30,32,33)
InChIKeyKNLYEUQZJZVVSX-UHFFFAOYSA-N
XLogP3.72
TPSA146.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea with MolForge

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Related Compounds

1-(2-Ethoxy-6-(trifluoromethyl)pyridin-4-yl)-3-((5-methyl-6-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)pyridazin-3-yl)methyl)urea
CID 137377911
1-(2-Ethoxy-6-methylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377733
1-(2-Ethoxy-3,6-dimethylpyridin-4-yl)-3-[[5-methyl-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]urea
CID 137377763
1-[3-[7-(3-Aminopropoxy)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-2-yl]phenyl]-3-phenylurea
CID 70689294
N-[4-[2-(4-ethoxyphenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]phenyl]sulfonylacetamide
CID 9914016
1-(4-Fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 118096797
(4aR)-6-(1-ethylpyrazol-4-yl)sulfonyl-1-(4-fluorophenyl)-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 118096841
(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[5-(trifluoromethyl)pyridin-2-yl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
CID 118098420
(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[6-(trifluoromethyl)pyridin-2-yl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
CID 118098422
(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[3-(trifluoromethyl)-2-pyridinyl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 118098423
(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-(pyridin-2-yloxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 118098426
(4aR)-1-(4-fluorophenyl)-6-(1-methylpyrazol-4-yl)sulfonyl-4a-[[4-(trifluoromethyl)pyridin-2-yl]oxymethyl]-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
CID 118098435

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea (CID 165369660) is 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea is COc1cc(-c2cnc(C(F)(F)F)cc2NC(=O)N=S(N)(=O)c2cnn3c2OCC(C)(C)C3)ccn1.
What is the InChIKey of 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is KNLYEUQZJZVVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O4S/c1-20(2)10-31-18(35-11-20)15(9-28-31)36(25,33)30-19(32)29-14-7-16(21(22,23)24)27-8-13(14)12-4-5-26-17(6-12)34-3/h4-9H,10-11H2,1-3H3,(H3,25,27,29,30,32,33).
What are the key properties of 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea?
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 525.51 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 165369660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).