1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone

C62H64F6N10O8 — CID 157223264

IUPAC1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CO)c5cccc(C(C)=O)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cccc(C(C)=O)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/2C31H32F3N5O4/c2*1-18-16-37(26(17-40)23-7-5-6-22(14-23)20(3)41)12-13-38(18)30(42)25-15-35-39-28(31(32,33)34)19(2)27(36-29(25)39)21-8-10-24(43-4)11-9-21/h2*5-11,14-15,18,26,40H,12-13,16-17H2,1-4H3/t18-,26+;18-,26-/m11/s1
InChIKeyATFZWDAIOMLRAA-RQXRJNKQSA-N
MW1191.24 g/mol
LogP9.63
Rot. Bonds14

About 1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone

1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone (PubChem CID 157223264) has the molecular formula C62H64F6N10O8 and a molecular weight of 1191.24 g/mol. Its IUPAC name is 1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone
PubChem CID157223264
Molecular FormulaC62H64F6N10O8
Molecular Weight1191.24 g/mol
Exact Mass1190.48
IUPAC Name1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CO)c5cccc(C(C)=O)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cccc(C(C)=O)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/2C31H32F3N5O4/c2*1-18-16-37(26(17-40)23-7-5-6-22(14-23)20(3)41)12-13-38(18)30(42)25-15-35-39-28(31(32,33)34)19(2)27(36-29(25)39)21-8-10-24(43-4)11-9-21/h2*5-11,14-15,18,26,40H,12-13,16-17H2,1-4H3/t18-,26+;18-,26-/m11/s1
InChIKeyATFZWDAIOMLRAA-RQXRJNKQSA-N
XLogP9.63
TPSA200.54 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.24
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone with MolForge

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Related Compounds

[4-[6-[3-(hydroxymethyl)-4-methoxyphenyl]-8-[(3S)-3-methylmorpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 73053936
US20240368194, Example 35
CID 172494681
3-[(4-Benzhydryl-1-piperazinyl)carbonyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1046518
[5-(4-Methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl][(2R)-2-methyl-4-[(1R)-1-(2,3,5-trifluorophenyl)ethyl]-1-piperazinyl]methanone
CID 25028692
[(3R)-4-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 25105888
[4-[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 25105904
[5-(4-Methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[5-[(2,3,5-trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 25105928
[5-(4-Methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl][(2R)-2-methyl-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]-1-piperazinyl]methanone
CID 25106675
[(2R)-4-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 25106676
[(2R)-4-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 25106759
[(2R)-4-[(1S)-1-(2-Furanyl)ethyl]-2-methyl-1-piperazinyl][5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 25106849
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone?
The IUPAC name of 1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone (CID 157223264) is 1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone is COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CO)c5cccc(C(C)=O)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cccc(C(C)=O)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of 1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone?
The InChIKey is ATFZWDAIOMLRAA-RQXRJNKQSA-N. The full InChI is InChI=1S/2C31H32F3N5O4/c2*1-18-16-37(26(17-40)23-7-5-6-22(14-23)20(3)41)12-13-38(18)30(42)25-15-35-39-28(31(32,33)34)19(2)27(36-29(25)39)21-8-10-24(43-4)11-9-21/h2*5-11,14-15,18,26,40H,12-13,16-17H2,1-4H3/t18-,26+;18-,26-/m11/s1.
What are the key properties of 1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone?
1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone has a molecular weight of 1191.24 g/mol, XLogP of 9.63, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1S)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone;1-[3-[(1R)-2-hydroxy-1-[(3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazin-1-yl]ethyl]phenyl]ethanone is sourced from PubChem (CID 157223264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).