(2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C20H14ClF4N5O2 — CID 150781397

IUPAC(2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESC[C@@H](O)Cn1ncc(-c2onc(-c3c(F)cccc3Cl)c2-c2ncccn2)c1C(F)(F)F
InChIInChI=1S/C20H14ClF4N5O2/c1-10(31)9-30-18(20(23,24)25)11(8-28-30)17-15(19-26-6-3-7-27-19)16(29-32-17)14-12(21)4-2-5-13(14)22/h2-8,10,31H,9H2,1H3/t10-/m1/s1
InChIKeyKBYLOFKCOZYORV-SNVBAGLBSA-N
MW467.81 g/mol
LogP4.85
Rot. Bonds5

About (2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

(2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 150781397) has the molecular formula C20H14ClF4N5O2 and a molecular weight of 467.81 g/mol. Its IUPAC name is (2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
PubChem CID150781397
Molecular FormulaC20H14ClF4N5O2
Molecular Weight467.81 g/mol
Exact Mass467.08
IUPAC Name(2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESC[C@@H](O)Cn1ncc(-c2onc(-c3c(F)cccc3Cl)c2-c2ncccn2)c1C(F)(F)F
InChIInChI=1S/C20H14ClF4N5O2/c1-10(31)9-30-18(20(23,24)25)11(8-28-30)17-15(19-26-6-3-7-27-19)16(29-32-17)14-12(21)4-2-5-13(14)22/h2-8,10,31H,9H2,1H3/t10-/m1/s1
InChIKeyKBYLOFKCOZYORV-SNVBAGLBSA-N
XLogP4.85
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.81
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(((5-fluoro-2-(1-((2-fluorophenyl)methyl)-5-(3-isoxazolyl)-1H-pyrazol-3-yl)-4-pyrimidinyl)amino)methyl)-2-propanol
CID 86269973
3-(4-Chlorophenyl)-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 25204930
1-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 86267726
1-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-3-ol
CID 86267930
[1-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidin-2-yl]methanol
CID 90445939
3-[3-[5-Fluoro-4-(3-methoxypiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 86267931
(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 86269575
(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol
CID 86269783
(2R)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]propane-1,2-diol
CID 86269784
(2S)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-propan-2-ylamino]propane-1,2-diol
CID 86269785
(2S)-3-[cyclopropylmethyl-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol
CID 86269786
4,4-Difluoro-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]butan-1-ol
CID 90445760

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 150781397) is (2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is C[C@@H](O)Cn1ncc(-c2onc(-c3c(F)cccc3Cl)c2-c2ncccn2)c1C(F)(F)F.
What is the InChIKey of (2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is KBYLOFKCOZYORV-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H14ClF4N5O2/c1-10(31)9-30-18(20(23,24)25)11(8-28-30)17-15(19-26-6-3-7-27-19)16(29-32-17)14-12(21)4-2-5-13(14)22/h2-8,10,31H,9H2,1H3/t10-/m1/s1.
What are the key properties of (2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
(2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 467.81 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 150781397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).