5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde

C21H25F5N4O — CID 162723992

IUPAC5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde
SMILESCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c(C2CN(C=O)CC(F)(F)C2)c1C
InChIInChI=1S/C21H25F5N4O/c1-12-13(2)27-18-7-17(14-3-5-16(6-4-14)21(24,25)26)28-30(18)19(12)15-8-20(22,23)10-29(9-15)11-31/h7,11,14-16H,3-6,8-10H2,1-2H3
InChIKeyAZNWUQZPHFNZKT-UHFFFAOYSA-N
MW444.45 g/mol
LogP4.76
Rot. Bonds3

About 5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde

5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde (PubChem CID 162723992) has the molecular formula C21H25F5N4O and a molecular weight of 444.45 g/mol. Its IUPAC name is 5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde.

Molecular Properties

Compound Name5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde
PubChem CID162723992
Molecular FormulaC21H25F5N4O
Molecular Weight444.45 g/mol
Exact Mass444.19
IUPAC Name5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde
SMILESCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c(C2CN(C=O)CC(F)(F)C2)c1C
InChIInChI=1S/C21H25F5N4O/c1-12-13(2)27-18-7-17(14-3-5-16(6-4-14)21(24,25)26)28-30(18)19(12)15-8-20(22,23)10-29(9-15)11-31/h7,11,14-16H,3-6,8-10H2,1-2H3
InChIKeyAZNWUQZPHFNZKT-UHFFFAOYSA-N
XLogP4.76
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
CID 162724005
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
methyl (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate
CID 162723899
(3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide
CID 162723799
6-ethyl-5-methyl-7-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
CID 169049592
6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
CID 169049578
1-methyl-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-2-one
CID 169049529
7-chloro-2-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidine
CID 82269862
methyl (3S)-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 162724032
propan-2-yl (3S,4R)-4-methyl-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 162724139
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
propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
CID 162724040

Frequently Asked Questions

What is the IUPAC name of 5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde?
The IUPAC name of 5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde (CID 162723992) is 5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde.
What is the SMILES notation for 5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde?
The canonical SMILES for 5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde is Cc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c(C2CN(C=O)CC(F)(F)C2)c1C.
What is the InChIKey of 5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde?
The InChIKey is AZNWUQZPHFNZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F5N4O/c1-12-13(2)27-18-7-17(14-3-5-16(6-4-14)21(24,25)26)28-30(18)19(12)15-8-20(22,23)10-29(9-15)11-31/h7,11,14-16H,3-6,8-10H2,1-2H3.
What are the key properties of 5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde?
5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde has a molecular weight of 444.45 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde is sourced from PubChem (CID 162723992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).