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

C29H27F3N6O4 — CID 74766842

IUPAC1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCOC[C@H](O)COc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3ccccc3)nc3c(C(F)(F)F)cccn23)c1C
InChIInChI=1S/C29H27F3N6O4/c1-18-24(38(20-12-7-4-8-13-20)36-27(18)42-17-21(39)16-41-2)34-28(40)35-26-23(19-10-5-3-6-11-19)33-25-22(29(30,31)32)14-9-15-37(25)26/h3-15,21,39H,16-17H2,1-2H3,(H2,34,35,40)/t21-/m0/s1
InChIKeyRTHWMAFIWMPYSH-NRFANRHFSA-N
MW580.57 g/mol
LogP5.54
Rot. Bonds9

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

1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 74766842) has the molecular formula C29H27F3N6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
PubChem CID74766842
Molecular FormulaC29H27F3N6O4
Molecular Weight580.57 g/mol
Exact Mass580.20
IUPAC Name1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCOC[C@H](O)COc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3ccccc3)nc3c(C(F)(F)F)cccn23)c1C
InChIInChI=1S/C29H27F3N6O4/c1-18-24(38(20-12-7-4-8-13-20)36-27(18)42-17-21(39)16-41-2)34-28(40)35-26-23(19-10-5-3-6-11-19)33-25-22(29(30,31)32)14-9-15-37(25)26/h3-15,21,39H,16-17H2,1-2H3,(H2,34,35,40)/t21-/m0/s1
InChIKeyRTHWMAFIWMPYSH-NRFANRHFSA-N
XLogP5.54
TPSA114.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-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-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (CID 74766842) is 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-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-[(2S)-2-hydroxy-3-methoxypropoxy]-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-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is COC[C@H](O)COc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3ccccc3)nc3c(C(F)(F)F)cccn23)c1C.
What is the InChIKey of 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is RTHWMAFIWMPYSH-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27F3N6O4/c1-18-24(38(20-12-7-4-8-13-20)36-27(18)42-17-21(39)16-41-2)34-28(40)35-26-23(19-10-5-3-6-11-19)33-25-22(29(30,31)32)14-9-15-37(25)26/h3-15,21,39H,16-17H2,1-2H3,(H2,34,35,40)/t21-/m0/s1.
What are the key properties of 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea has a molecular weight of 580.57 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-hydroxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea is sourced from PubChem (CID 74766842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).