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

C21H18F3N7OS — CID 68660713

IUPAC1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-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(-c3cn[nH]c3C)c2)cn1
InChIInChI=1S/C21H18F3N7OS/c1-3-26-20(32)30-18-5-14(19-29-17(10-33-19)21(22,23)24)16(8-27-18)13-4-12(6-25-7-13)15-9-28-31-11(15)2/h4-10H,3H2,1-2H3,(H,28,31)(H2,26,27,30,32)
InChIKeyVSSSQSNEPUCWEO-UHFFFAOYSA-N
MW473.48 g/mol
LogP5.13
Rot. Bonds5

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

1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (PubChem CID 68660713) has the molecular formula C21H18F3N7OS and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
PubChem CID68660713
Molecular FormulaC21H18F3N7OS
Molecular Weight473.48 g/mol
Exact Mass473.12
IUPAC Name1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-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(-c3cn[nH]c3C)c2)cn1
InChIInChI=1S/C21H18F3N7OS/c1-3-26-20(32)30-18-5-14(19-29-17(10-33-19)21(22,23)24)16(8-27-18)13-4-12(6-25-7-13)15-9-28-31-11(15)2/h4-10H,3H2,1-2H3,(H,28,31)(H2,26,27,30,32)
InChIKeyVSSSQSNEPUCWEO-UHFFFAOYSA-N
XLogP5.13
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(5-methyl-1H-pyrazol-4-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 42644808
1-(5'-Cyano-4-(4-(trifluoromethyl)thiazol-2-yl)-3,3'-bipyridin-6-yl)-3-ethylurea
CID 44205421
1-(5'-(2H-tetrazol-5-yl)-4-(4-(trifluoromethyl)thiazol-2-yl)-3,3'-bipyridin-6-yl)-3-ethylurea
CID 44205422
2-N-ethyl-6-N-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-yl)pyridine-2,6-diamine
CID 53388196
4-[4-(2-methylpyrazol-3-yl)phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 71615269
1-ethyl-3-[5-[5-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 135949122
1-ethyl-3-[5-[5-[(Z)-N'-hydroxycarbamimidoyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
CID 136260791
1-[4-methyl-5-[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162424201
1-[3-(2-methyl-1,3-benzothiazol-6-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 71555013
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 71555618
1-[3-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 73507153
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(1,2-thiazol-4-ylmethyl)urea
CID 92044753

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The IUPAC name of 1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 68660713) is 1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-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-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-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(-c3cn[nH]c3C)c2)cn1.
What is the InChIKey of 1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The InChIKey is VSSSQSNEPUCWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7OS/c1-3-26-20(32)30-18-5-14(19-29-17(10-33-19)21(22,23)24)16(8-27-18)13-4-12(6-25-7-13)15-9-28-31-11(15)2/h4-10H,3H2,1-2H3,(H,28,31)(H2,26,27,30,32).
What are the key properties of 1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-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 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[5-(5-methyl-1H-pyrazol-4-yl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 68660713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).