[(2R)-4-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C27H28F3N5O4 — CID 25107028

IUPAC[(2R)-4-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-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](CO)c5ccco5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C27H28F3N5O4/c1-16-14-33(21(15-36)22-5-4-12-39-22)10-11-34(16)26(37)20-13-31-35-24(27(28,29)30)17(2)23(32-25(20)35)18-6-8-19(38-3)9-7-18/h4-9,12-13,16,21,36H,10-11,14-15H2,1-3H3/t16-,21-/m1/s1
InChIKeyVUTCENCJIXBEOB-IIBYNOLFSA-N
MW543.55 g/mol
LogP4.21
Rot. Bonds6

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

[(2R)-4-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 25107028) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is [(2R)-4-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-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-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID25107028
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC Name[(2R)-4-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-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](CO)c5ccco5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C27H28F3N5O4/c1-16-14-33(21(15-36)22-5-4-12-39-22)10-11-34(16)26(37)20-13-31-35-24(27(28,29)30)17(2)23(32-25(20)35)18-6-8-19(38-3)9-7-18/h4-9,12-13,16,21,36H,10-11,14-15H2,1-3H3/t16-,21-/m1/s1
InChIKeyVUTCENCJIXBEOB-IIBYNOLFSA-N
XLogP4.21
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-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-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 25107028) is [(2R)-4-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-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-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-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-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-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](CO)c5ccco5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of [(2R)-4-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is VUTCENCJIXBEOB-IIBYNOLFSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-16-14-33(21(15-36)22-5-4-12-39-22)10-11-34(16)26(37)20-13-31-35-24(27(28,29)30)17(2)23(32-25(20)35)18-6-8-19(38-3)9-7-18/h4-9,12-13,16,21,36H,10-11,14-15H2,1-3H3/t16-,21-/m1/s1.
What are the key properties of [(2R)-4-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(2R)-4-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 543.55 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(1R)-1-(furan-2-yl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 25107028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).