1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea

C27H22F4N6O2 — CID 90156351

IUPAC1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3cccc(F)c3)nc3c(C(F)(F)F)cccn23)c1C
InChIInChI=1S/C27H22F4N6O2/c1-3-39-25-16(2)22(37(35-25)19-11-5-4-6-12-19)33-26(38)34-24-21(17-9-7-10-18(28)15-17)32-23-20(27(29,30)31)13-8-14-36(23)24/h4-15H,3H2,1-2H3,(H2,33,34,38)
InChIKeyDFFCXYHGMIZMCO-UHFFFAOYSA-N
MW538.51 g/mol
LogP6.70
Rot. Bonds6

About 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea

1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 90156351) has the molecular formula C27H22F4N6O2 and a molecular weight of 538.51 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
PubChem CID90156351
Molecular FormulaC27H22F4N6O2
Molecular Weight538.51 g/mol
Exact Mass538.17
IUPAC Name1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCCOc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3cccc(F)c3)nc3c(C(F)(F)F)cccn23)c1C
InChIInChI=1S/C27H22F4N6O2/c1-3-39-25-16(2)22(37(35-25)19-11-5-4-6-12-19)33-26(38)34-24-21(17-9-7-10-18(28)15-17)32-23-20(27(29,30)31)13-8-14-36(23)24/h4-15H,3H2,1-2H3,(H2,33,34,38)
InChIKeyDFFCXYHGMIZMCO-UHFFFAOYSA-N
XLogP6.70
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The IUPAC name of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (CID 90156351) is 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.
What is the SMILES notation for 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The canonical SMILES for 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is CCOc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3cccc(F)c3)nc3c(C(F)(F)F)cccn23)c1C.
What is the InChIKey of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is DFFCXYHGMIZMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O2/c1-3-39-25-16(2)22(37(35-25)19-11-5-4-6-12-19)33-26(38)34-24-21(17-9-7-10-18(28)15-17)32-23-20(27(29,30)31)13-8-14-36(23)24/h4-15H,3H2,1-2H3,(H2,33,34,38).
What are the key properties of 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 538.51 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[2-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 90156351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).