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

C27H28F3N5O3 — CID 25106849

IUPAC[(2R)-4-[(1S)-1-(furan-2-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)c5ccco5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C27H28F3N5O3/c1-16-15-33(18(3)22-6-5-13-38-22)11-12-34(16)26(36)21-14-31-35-24(27(28,29)30)17(2)23(32-25(21)35)19-7-9-20(37-4)10-8-19/h5-10,13-14,16,18H,11-12,15H2,1-4H3/t16-,18+/m1/s1
InChIKeyXVTBXZKPKKPIID-AEFFLSMTSA-N
MW527.55 g/mol
LogP5.23
Rot. Bonds5

About [(2R)-4-[(1S)-1-(furan-2-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-(furan-2-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 25106849) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is [(2R)-4-[(1S)-1-(furan-2-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-(furan-2-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID25106849
Molecular FormulaC27H28F3N5O3
Molecular Weight527.55 g/mol
Exact Mass527.21
IUPAC Name[(2R)-4-[(1S)-1-(furan-2-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)c5ccco5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/C27H28F3N5O3/c1-16-15-33(18(3)22-6-5-13-38-22)11-12-34(16)26(36)21-14-31-35-24(27(28,29)30)17(2)23(32-25(21)35)19-7-9-20(37-4)10-8-19/h5-10,13-14,16,18H,11-12,15H2,1-4H3/t16-,18+/m1/s1
InChIKeyXVTBXZKPKKPIID-AEFFLSMTSA-N
XLogP5.23
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R)-4-[(1S)-1-(furan-2-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-(furan-2-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-(furan-2-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 25106849) is [(2R)-4-[(1S)-1-(furan-2-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-(furan-2-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-(furan-2-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)c5ccco5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of [(2R)-4-[(1S)-1-(furan-2-yl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is XVTBXZKPKKPIID-AEFFLSMTSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-16-15-33(18(3)22-6-5-13-38-22)11-12-34(16)26(36)21-14-31-35-24(27(28,29)30)17(2)23(32-25(21)35)19-7-9-20(37-4)10-8-19/h5-10,13-14,16,18H,11-12,15H2,1-4H3/t16-,18+/m1/s1.
What are the key properties of [(2R)-4-[(1S)-1-(furan-2-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-(furan-2-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 527.55 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(1S)-1-(furan-2-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 25106849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).