(3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid

C24H33F3N4O2 — CID 146589151

IUPAC(3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid
SMILESCCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c(N2CCC[C@@](C)(C(=O)O)C2)c1CC
InChIInChI=1S/C24H33F3N4O2/c1-4-17-18(5-2)28-20-13-19(15-7-9-16(10-8-15)24(25,26)27)29-31(20)21(17)30-12-6-11-23(3,14-30)22(32)33/h13,15-16H,4-12,14H2,1-3H3,(H,32,33)/t15?,16?,23-/m1/s1
InChIKeyZAHCURBJYAONND-AZGABAMRSA-N
MW466.55 g/mol
LogP5.38
Rot. Bonds5

About (3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid

(3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 146589151) has the molecular formula C24H33F3N4O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is (3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid
PubChem CID146589151
Molecular FormulaC24H33F3N4O2
Molecular Weight466.55 g/mol
Exact Mass466.26
IUPAC Name(3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid
SMILESCCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c(N2CCC[C@@](C)(C(=O)O)C2)c1CC
InChIInChI=1S/C24H33F3N4O2/c1-4-17-18(5-2)28-20-13-19(15-7-9-16(10-8-15)24(25,26)27)29-31(20)21(17)30-12-6-11-23(3,14-30)22(32)33/h13,15-16H,4-12,14H2,1-3H3,(H,32,33)/t15?,16?,23-/m1/s1
InChIKeyZAHCURBJYAONND-AZGABAMRSA-N
XLogP5.38
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3R)-3-methyl-1-[5-methyl-6-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxylate
CID 153407199
6-ethyl-5-methyl-7-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
CID 169049592
1-[2-(4-chlorophenyl)-6-ethyl-3-fluoro-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid
CID 146424048
6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
CID 169049578
methyl (3S)-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 162724032
1-(4-ethylphenyl)-3-methylpiperidine-3-carboxylic acid
CID 117011718
1-methyl-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-2-one
CID 169049529
methyl (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate
CID 162723899
2-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 82078907
5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde
CID 162723992
propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
CID 162724040
tert-butyl (3S,4S)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate
CID 169049590

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid (CID 146589151) is (3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid is CCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c(N2CCC[C@@](C)(C(=O)O)C2)c1CC.
What is the InChIKey of (3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is ZAHCURBJYAONND-AZGABAMRSA-N. The full InChI is InChI=1S/C24H33F3N4O2/c1-4-17-18(5-2)28-20-13-19(15-7-9-16(10-8-15)24(25,26)27)29-31(20)21(17)30-12-6-11-23(3,14-30)22(32)33/h13,15-16H,4-12,14H2,1-3H3,(H,32,33)/t15?,16?,23-/m1/s1.
What are the key properties of (3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid?
(3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 466.55 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5,6-diethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 146589151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).