1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

C27H24F3N7O2S — CID 70868252

About 1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (PubChem CID 70868252) has the molecular formula C27H24F3N7O2S and a molecular weight of 567.60 g/mol. Its IUPAC name is 1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• PubChem CID: 70868252
• Molecular Formula: C27H24F3N7O2S
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.17
• IUPAC Name: 1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C)cn3Cc2cn(C)cn2)cn1
• InChI: InChI=1S/C27H24F3N7O2S/c1-4-31-26(39)35-23-8-18(25-34-22(13-40-25)27(28,29)30)20(9-32-23)16-5-6-21-19(7-16)24(38)15(2)10-37(21)12-17-11-36(3)14-33-17/h5-11,13-14H,4,12H2,1-3H3,(H2,31,32,35,39)
• InChIKey: AHUIARVBHQURCT-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

The IUPAC name of 1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 70868252) is 1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

What is the SMILES notation for 1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

The canonical SMILES for 1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C)cn3Cc2cn(C)cn2)cn1.

What is the InChIKey of 1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

The InChIKey is AHUIARVBHQURCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O2S/c1-4-31-26(39)35-23-8-18(25-34-22(13-40-25)27(28,29)30)20(9-32-23)16-5-6-21-19(7-16)24(38)15(2)10-37(21)12-17-11-36(3)14-33-17/h5-11,13-14H,4,12H2,1-3H3,(H2,31,32,35,39).

What are the key properties of 1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?

1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea has a molecular weight of 567.60 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[3-methyl-1-[(1-methylimidazol-4-yl)methyl]-4-oxoquinolin-6-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 70868252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).