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

C66H74F6N12O6 — CID 159464262

IUPAC[(2R)-4-[(1S)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)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](CO)c5cccc(N6CCCC6)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cccc(N6CCCC6)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/2C33H37F3N6O3/c2*1-21-19-40(28(20-43)24-7-6-8-25(17-24)39-13-4-5-14-39)15-16-41(21)32(44)27-18-37-42-30(33(34,35)36)22(2)29(38-31(27)42)23-9-11-26(45-3)12-10-23/h2*6-12,17-18,21,28,43H,4-5,13-16,19-20H2,1-3H3/t21-,28+;21-,28-/m11/s1
InChIKeyLUZDCDKCOMHRHA-UQUCKLKRSA-N
MW1245.38 g/mol
LogP10.42
Rot. Bonds14

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

[(2R)-4-[(1S)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 159464262) has the molecular formula C66H74F6N12O6 and a molecular weight of 1245.38 g/mol. Its IUPAC name is [(2R)-4-[(1S)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)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)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID159464262
Molecular FormulaC66H74F6N12O6
Molecular Weight1245.38 g/mol
Exact Mass1244.58
IUPAC Name[(2R)-4-[(1S)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)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](CO)c5cccc(N6CCCC6)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cccc(N6CCCC6)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/2C33H37F3N6O3/c2*1-21-19-40(28(20-43)24-7-6-8-25(17-24)39-13-4-5-14-39)15-16-41(21)32(44)27-18-37-42-30(33(34,35)36)22(2)29(38-31(27)42)23-9-11-26(45-3)12-10-23/h2*6-12,17-18,21,28,43H,4-5,13-16,19-20H2,1-3H3/t21-,28+;21-,28-/m11/s1
InChIKeyLUZDCDKCOMHRHA-UQUCKLKRSA-N
XLogP10.42
TPSA172.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.38
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze [(2R)-4-[(1S)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)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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Related Compounds

5-(4-Methoxyphenyl)-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4917699
[7-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazolo[1,5-a]pyrimidin-3-yl]-(hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-methanone
CID 651358
[6-[(4-Methoxyphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 168275828
[7-(Difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
CID 995978
7-(Difluoromethyl)-5-(4-methoxyphenyl)-3-[(4-phenyl-1-piperazinyl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1226210
7-(Difluoromethyl)-5-(4-methoxyphenyl)-3-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidine
CID 1304774
(4-Benzylpiperazin-1-yl)[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 2169003
(4-Benzylpiperazin-1-yl)[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3653129
US20240368194, Example 33
CID 172494536
[4-(2-Adamantyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 995748
3-[(4-Benzhydryl-1-piperazinyl)carbonyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1046518
1-[7-(Difluoromethyl)-5-phenylpyrazolo[1,5-A]pyrimidine-3-carbonyl]-2-(4-methoxyphenyl)pyrrolidine
CID 45924821

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(1S)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)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)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 159464262) is [(2R)-4-[(1S)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)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)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)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)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)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](CO)c5cccc(N6CCCC6)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5cccc(N6CCCC6)c5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of [(2R)-4-[(1S)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is LUZDCDKCOMHRHA-UQUCKLKRSA-N. The full InChI is InChI=1S/2C33H37F3N6O3/c2*1-21-19-40(28(20-43)24-7-6-8-25(17-24)39-13-4-5-14-39)15-16-41(21)32(44)27-18-37-42-30(33(34,35)36)22(2)29(38-31(27)42)23-9-11-26(45-3)12-10-23/h2*6-12,17-18,21,28,43H,4-5,13-16,19-20H2,1-3H3/t21-,28+;21-,28-/m11/s1.
What are the key properties of [(2R)-4-[(1S)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[(2R)-4-[(1S)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)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 1245.38 g/mol, XLogP of 10.42, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(1S)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;[(2R)-4-[(1R)-2-hydroxy-1-(3-pyrrolidin-1-ylphenyl)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 159464262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).