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

C28H25F3N6O3 — CID 74766920

IUPAC1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCc1c(OC[C@@H](C)O)nn(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)nc2c(C(F)(F)F)cccn12
InChIInChI=1S/C28H25F3N6O3/c1-17(38)16-40-26-18(2)23(37(35-26)20-12-7-4-8-13-20)33-27(39)34-25-22(19-10-5-3-6-11-19)32-24-21(28(29,30)31)14-9-15-36(24)25/h3-15,17,38H,16H2,1-2H3,(H2,33,34,39)/t17-/m1/s1
InChIKeyNYZAQGOLTKQFDE-QGZVFWFLSA-N
MW550.54 g/mol
LogP5.92
Rot. Bonds7

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

1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 74766920) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
PubChem CID74766920
Molecular FormulaC28H25F3N6O3
Molecular Weight550.54 g/mol
Exact Mass550.19
IUPAC Name1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCc1c(OC[C@@H](C)O)nn(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)nc2c(C(F)(F)F)cccn12
InChIInChI=1S/C28H25F3N6O3/c1-17(38)16-40-26-18(2)23(37(35-26)20-12-7-4-8-13-20)33-27(39)34-25-22(19-10-5-3-6-11-19)32-24-21(28(29,30)31)14-9-15-36(24)25/h3-15,17,38H,16H2,1-2H3,(H2,33,34,39)/t17-/m1/s1
InChIKeyNYZAQGOLTKQFDE-QGZVFWFLSA-N
XLogP5.92
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The IUPAC name of 1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (CID 74766920) is 1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.
What is the SMILES notation for 1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The canonical SMILES for 1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is Cc1c(OC[C@@H](C)O)nn(-c2ccccc2)c1NC(=O)Nc1c(-c2ccccc2)nc2c(C(F)(F)F)cccn12.
What is the InChIKey of 1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is NYZAQGOLTKQFDE-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c1-17(38)16-40-26-18(2)23(37(35-26)20-12-7-4-8-13-20)33-27(39)34-25-22(19-10-5-3-6-11-19)32-24-21(28(29,30)31)14-9-15-36(24)25/h3-15,17,38H,16H2,1-2H3,(H2,33,34,39)/t17-/m1/s1.
What are the key properties of 1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 550.54 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 74766920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).