[(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C28H31F3N6O3 — CID 25106938

IUPAC[(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C)c5oc(C)nc5C)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C28H31F3N6O3/c1-15-14-35(18(4)24-17(3)33-19(5)40-24)11-12-36(15)27(38)22-13-32-37-25(28(29,30)31)16(2)23(34-26(22)37)20-7-9-21(39-6)10-8-20/h7-10,13,15,18H,11-12,14H2,1-6H3/t15-,18+/m1/s1
InChIKeyXCPBCSISKTUMMX-QAPCUYQASA-N
MW556.59 g/mol
LogP5.24
Rot. Bonds5

About [(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 25106938) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is [(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID25106938
Molecular FormulaC28H31F3N6O3
Molecular Weight556.59 g/mol
Exact Mass556.24
IUPAC Name[(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C)c5oc(C)nc5C)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C28H31F3N6O3/c1-15-14-35(18(4)24-17(3)33-19(5)40-24)11-12-36(15)27(38)22-13-32-37-25(28(29,30)31)16(2)23(34-26(22)37)20-7-9-21(39-6)10-8-20/h7-10,13,15,18H,11-12,14H2,1-6H3/t15-,18+/m1/s1
InChIKeyXCPBCSISKTUMMX-QAPCUYQASA-N
XLogP5.24
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 25106938) is [(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](C)c5oc(C)nc5C)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of [(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is XCPBCSISKTUMMX-QAPCUYQASA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-15-14-35(18(4)24-17(3)33-19(5)40-24)11-12-36(15)27(38)22-13-32-37-25(28(29,30)31)16(2)23(34-26(22)37)20-7-9-21(39-6)10-8-20/h7-10,13,15,18H,11-12,14H2,1-6H3/t15-,18+/m1/s1.
What are the key properties of [(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 556.59 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(1S)-1-(2,4-dimethyl-1,3-oxazol-5-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 25106938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).