[2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone

C25H22ClF3N6O3 — CID 150621320

IUPAC[2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H](O)Cn1ncc(-c2onc(-c3cccc(C(=O)N4CCCC4)c3Cl)c2-c2ccncn2)c1C(F)(F)F
InChIInChI=1S/C25H22ClF3N6O3/c1-14(36)12-35-23(25(27,28)29)17(11-32-35)22-19(18-7-8-30-13-31-18)21(33-38-22)15-5-4-6-16(20(15)26)24(37)34-9-2-3-10-34/h4-8,11,13-14,36H,2-3,9-10,12H2,1H3/t14-/m1/s1
InChIKeyIVYUXTUWYNAJNH-CQSZACIVSA-N
MW546.94 g/mol
LogP4.95
Rot. Bonds6

About [2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone

[2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 150621320) has the molecular formula C25H22ClF3N6O3 and a molecular weight of 546.94 g/mol. Its IUPAC name is [2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID150621320
Molecular FormulaC25H22ClF3N6O3
Molecular Weight546.94 g/mol
Exact Mass546.14
IUPAC Name[2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H](O)Cn1ncc(-c2onc(-c3cccc(C(=O)N4CCCC4)c3Cl)c2-c2ccncn2)c1C(F)(F)F
InChIInChI=1S/C25H22ClF3N6O3/c1-14(36)12-35-23(25(27,28)29)17(11-32-35)22-19(18-7-8-30-13-31-18)21(33-38-22)15-5-4-6-16(20(15)26)24(37)34-9-2-3-10-34/h4-8,11,13-14,36H,2-3,9-10,12H2,1H3/t14-/m1/s1
InChIKeyIVYUXTUWYNAJNH-CQSZACIVSA-N
XLogP4.95
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.94
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 162644663
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 162645142
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 162649122
[(3R)-3-[[4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 162672886
[(3R)-3-[[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]pyrimidin-2-yl]amino]pyrrolidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 162649628
Izumerogant
CID 154695807
4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 162652345
4-[3-(3-chlorophenyl)-5-(diethylaminomethyl)-1,2-oxazol-4-yl]-N-[(3R)-1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 162656035
4-[4-[3-(2-Chlorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 137549831
1-[4-[3-(2-Chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
CID 137549864
3-(2-Chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole
CID 138462939
2-chloro-N-cyclobutyl-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]benzamide
CID 149756634

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 150621320) is [2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone is C[C@@H](O)Cn1ncc(-c2onc(-c3cccc(C(=O)N4CCCC4)c3Cl)c2-c2ccncn2)c1C(F)(F)F.
What is the InChIKey of [2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is IVYUXTUWYNAJNH-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22ClF3N6O3/c1-14(36)12-35-23(25(27,28)29)17(11-32-35)22-19(18-7-8-30-13-31-18)21(33-38-22)15-5-4-6-16(20(15)26)24(37)34-9-2-3-10-34/h4-8,11,13-14,36H,2-3,9-10,12H2,1H3/t14-/m1/s1.
What are the key properties of [2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone?
[2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 546.94 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[5-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 150621320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).