1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea

C21H24F3N7O2 — CID 164621933

IUPAC1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(Nc3cn(C)nc3C)cn2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H24F3N7O2/c1-5-33-19-8-14(7-18(29-19)21(22,23)24)27-20(32)26-9-15-6-12(2)16(10-25-15)28-17-11-31(4)30-13(17)3/h6-8,10-11,28H,5,9H2,1-4H3,(H2,26,27,29,32)
InChIKeyJZXDEGLEWCFEOC-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.31
Rot. Bonds7

About 1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea

1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 164621933) has the molecular formula C21H24F3N7O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID164621933
Molecular FormulaC21H24F3N7O2
Molecular Weight463.46 g/mol
Exact Mass463.19
IUPAC Name1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea
SMILESCCOc1cc(NC(=O)NCc2cc(C)c(Nc3cn(C)nc3C)cn2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H24F3N7O2/c1-5-33-19-8-14(7-18(29-19)21(22,23)24)27-20(32)26-9-15-6-12(2)16(10-25-15)28-17-11-31(4)30-13(17)3/h6-8,10-11,28H,5,9H2,1-4H3,(H2,26,27,29,32)
InChIKeyJZXDEGLEWCFEOC-UHFFFAOYSA-N
XLogP4.31
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea (CID 164621933) is 1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea is CCOc1cc(NC(=O)NCc2cc(C)c(Nc3cn(C)nc3C)cn2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is JZXDEGLEWCFEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O2/c1-5-33-19-8-14(7-18(29-19)21(22,23)24)27-20(32)26-9-15-6-12(2)16(10-25-15)28-17-11-31(4)30-13(17)3/h6-8,10-11,28H,5,9H2,1-4H3,(H2,26,27,29,32).
What are the key properties of 1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea?
1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 463.46 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(1,3-dimethylpyrazol-4-yl)amino]-4-methyl-2-pyridinyl]methyl]-3-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 164621933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).