5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine

C21H29F3N4 — CID 162724005

IUPAC5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c([C@@H]2CNCC[C@@H]2C)c1C
InChIInChI=1S/C21H29F3N4/c1-12-8-9-25-11-17(12)20-13(2)14(3)26-19-10-18(27-28(19)20)15-4-6-16(7-5-15)21(22,23)24/h10,12,15-17,25H,4-9,11H2,1-3H3/t12-,15?,16?,17+/m0/s1
InChIKeyOZMSKSDCBVBZAL-SIYDEPHESA-N
MW394.49 g/mol
LogP4.90
Rot. Bonds2

About 5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine

5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 162724005) has the molecular formula C21H29F3N4 and a molecular weight of 394.49 g/mol. Its IUPAC name is 5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
PubChem CID162724005
Molecular FormulaC21H29F3N4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Name5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c([C@@H]2CNCC[C@@H]2C)c1C
InChIInChI=1S/C21H29F3N4/c1-12-8-9-25-11-17(12)20-13(2)14(3)26-19-10-18(27-28(19)20)15-4-6-16(7-5-15)21(22,23)24/h10,12,15-17,25H,4-9,11H2,1-3H3/t12-,15?,16?,17+/m0/s1
InChIKeyOZMSKSDCBVBZAL-SIYDEPHESA-N
XLogP4.90
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
CID 169049578
methyl (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate
CID 162723899
6-ethyl-5-methyl-7-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
CID 169049592
(3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide
CID 162723799
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
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 (3S,4R)-4-methyl-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 162724139
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
[(3R,4S)-4-methyl-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 169049570
methyl (3S)-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 162724032
(2S)-2-[5-methyl-2-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 169049574

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine (CID 162724005) is 5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine is Cc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c([C@@H]2CNCC[C@@H]2C)c1C.
What is the InChIKey of 5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is OZMSKSDCBVBZAL-SIYDEPHESA-N. The full InChI is InChI=1S/C21H29F3N4/c1-12-8-9-25-11-17(12)20-13(2)14(3)26-19-10-18(27-28(19)20)15-4-6-16(7-5-15)21(22,23)24/h10,12,15-17,25H,4-9,11H2,1-3H3/t12-,15?,16?,17+/m0/s1.
What are the key properties of 5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 394.49 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 162724005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).