1-[3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea

C35H41F3N6O4Si — CID 90156363

IUPAC1-[3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCOC[C@H](COc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3ccccc3)nc3c(C(F)(F)F)cccn23)c1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H41F3N6O4Si/c1-23-29(44(25-17-12-9-13-18-25)42-32(23)47-22-26(21-46-5)48-49(6,7)34(2,3)4)40-33(45)41-31-28(24-15-10-8-11-16-24)39-30-27(35(36,37)38)19-14-20-43(30)31/h8-20,26H,21-22H2,1-7H3,(H2,40,41,45)/t26-/m1/s1
InChIKeyMZSJNHSIMMSSSO-AREMUKBSSA-N
MW694.83 g/mol
LogP8.57
Rot. Bonds11

About 1-[3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea

1-[3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (PubChem CID 90156363) has the molecular formula C35H41F3N6O4Si and a molecular weight of 694.83 g/mol. Its IUPAC name is 1-[3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
PubChem CID90156363
Molecular FormulaC35H41F3N6O4Si
Molecular Weight694.83 g/mol
Exact Mass694.29
IUPAC Name1-[3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea
SMILESCOC[C@H](COc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3ccccc3)nc3c(C(F)(F)F)cccn23)c1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H41F3N6O4Si/c1-23-29(44(25-17-12-9-13-18-25)42-32(23)47-22-26(21-46-5)48-49(6,7)34(2,3)4)40-33(45)41-31-28(24-15-10-8-11-16-24)39-30-27(35(36,37)38)19-14-20-43(30)31/h8-20,26H,21-22H2,1-7H3,(H2,40,41,45)/t26-/m1/s1
InChIKeyMZSJNHSIMMSSSO-AREMUKBSSA-N
XLogP8.57
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea (CID 90156363) is 1-[3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-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](COc1nn(-c2ccccc2)c(NC(=O)Nc2c(-c3ccccc3)nc3c(C(F)(F)F)cccn23)c1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
The InChIKey is MZSJNHSIMMSSSO-AREMUKBSSA-N. The full InChI is InChI=1S/C35H41F3N6O4Si/c1-23-29(44(25-17-12-9-13-18-25)42-32(23)47-22-26(21-46-5)48-49(6,7)34(2,3)4)40-33(45)41-31-28(24-15-10-8-11-16-24)39-30-27(35(36,37)38)19-14-20-43(30)31/h8-20,26H,21-22H2,1-7H3,(H2,40,41,45)/t26-/m1/s1.
What are the key properties of 1-[3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]-3-[2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]urea?
1-[3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-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 694.83 g/mol, XLogP of 8.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-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 90156363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).