1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

C21H18F3N7OS — CID 67288460

IUPAC1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3cnn(C)c3)c2)cn1
InChIInChI=1S/C21H18F3N7OS/c1-3-26-20(32)30-18-5-15(19-29-17(11-33-19)21(22,23)24)16(9-27-18)13-4-12(6-25-7-13)14-8-28-31(2)10-14/h4-11H,3H2,1-2H3,(H2,26,27,30,32)
InChIKeyJGURXWSVWAETRT-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.83
Rot. Bonds5

About 1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (PubChem CID 67288460) has the molecular formula C21H18F3N7OS and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
PubChem CID67288460
Molecular FormulaC21H18F3N7OS
Molecular Weight473.48 g/mol
Exact Mass473.12
IUPAC Name1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3cnn(C)c3)c2)cn1
InChIInChI=1S/C21H18F3N7OS/c1-3-26-20(32)30-18-5-15(19-29-17(11-33-19)21(22,23)24)16(9-27-18)13-4-12(6-25-7-13)14-8-28-31(2)10-14/h4-11H,3H2,1-2H3,(H2,26,27,30,32)
InChIKeyJGURXWSVWAETRT-UHFFFAOYSA-N
XLogP4.83
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The IUPAC name of 1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 67288460) is 1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3cnn(C)c3)c2)cn1.
What is the InChIKey of 1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The InChIKey is JGURXWSVWAETRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7OS/c1-3-26-20(32)30-18-5-15(19-29-17(11-33-19)21(22,23)24)16(9-27-18)13-4-12(6-25-7-13)14-8-28-31(2)10-14/h4-11H,3H2,1-2H3,(H2,26,27,30,32).
What are the key properties of 1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea has a molecular weight of 473.48 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 67288460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).