4-[(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]benzonitrile;4-[(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]benzonitrile

C60H58F6N12O6 — CID 158798952

IUPAC4-[(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]benzonitrile;4-[(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]benzonitrile
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CO)c5ccc(C#N)cc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5ccc(C#N)cc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/2C30H29F3N6O3/c2*1-18-16-37(25(17-40)21-6-4-20(14-34)5-7-21)12-13-38(18)29(41)24-15-35-39-27(30(31,32)33)19(2)26(36-28(24)39)22-8-10-23(42-3)11-9-22/h2*4-11,15,18,25,40H,12-13,16-17H2,1-3H3/t18-,25+;18-,25-/m11/s1
InChIKeyITFQQPHWANRORZ-MNLALYKISA-N
MW1157.19 g/mol
LogP8.97
Rot. Bonds12

About 4-[(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]benzonitrile;4-[(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]benzonitrile

4-[(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]benzonitrile;4-[(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]benzonitrile (PubChem CID 158798952) has the molecular formula C60H58F6N12O6 and a molecular weight of 1157.19 g/mol. Its IUPAC name is 4-[(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]benzonitrile;4-[(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]benzonitrile.

Molecular Properties

Compound Name4-[(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]benzonitrile;4-[(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]benzonitrile
PubChem CID158798952
Molecular FormulaC60H58F6N12O6
Molecular Weight1157.19 g/mol
Exact Mass1156.45
IUPAC Name4-[(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]benzonitrile;4-[(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]benzonitrile
SMILESCOc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CO)c5ccc(C#N)cc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5ccc(C#N)cc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1
InChIInChI=1S/2C30H29F3N6O3/c2*1-18-16-37(25(17-40)21-6-4-20(14-34)5-7-21)12-13-38(18)29(41)24-15-35-39-27(30(31,32)33)19(2)26(36-28(24)39)22-8-10-23(42-3)11-9-22/h2*4-11,15,18,25,40H,12-13,16-17H2,1-3H3/t18-,25+;18-,25-/m11/s1
InChIKeyITFQQPHWANRORZ-MNLALYKISA-N
XLogP8.97
TPSA213.98 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.19
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 4-[(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]benzonitrile;4-[(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]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
[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
[4-[(3-Fluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19292829
[4-[(2,3-Difluorophenyl)methyl]piperazin-1-yl]-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19293043
[5-(4-Methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297292

Frequently Asked Questions

What is the IUPAC name of 4-[(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]benzonitrile;4-[(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]benzonitrile?
The IUPAC name of 4-[(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]benzonitrile;4-[(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]benzonitrile (CID 158798952) is 4-[(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]benzonitrile;4-[(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]benzonitrile.
What is the SMILES notation for 4-[(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]benzonitrile;4-[(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]benzonitrile?
The canonical SMILES for 4-[(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]benzonitrile;4-[(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]benzonitrile is COc1ccc(-c2nc3c(C(=O)N4CCN([C@@H](CO)c5ccc(C#N)cc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.COc1ccc(-c2nc3c(C(=O)N4CCN([C@H](CO)c5ccc(C#N)cc5)C[C@H]4C)cnn3c(C(F)(F)F)c2C)cc1.
What is the InChIKey of 4-[(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]benzonitrile;4-[(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]benzonitrile?
The InChIKey is ITFQQPHWANRORZ-MNLALYKISA-N. The full InChI is InChI=1S/2C30H29F3N6O3/c2*1-18-16-37(25(17-40)21-6-4-20(14-34)5-7-21)12-13-38(18)29(41)24-15-35-39-27(30(31,32)33)19(2)26(36-28(24)39)22-8-10-23(42-3)11-9-22/h2*4-11,15,18,25,40H,12-13,16-17H2,1-3H3/t18-,25+;18-,25-/m11/s1.
What are the key properties of 4-[(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]benzonitrile;4-[(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]benzonitrile?
4-[(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]benzonitrile;4-[(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]benzonitrile has a molecular weight of 1157.19 g/mol, XLogP of 8.97, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(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]benzonitrile;4-[(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]benzonitrile is sourced from PubChem (CID 158798952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).