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

C21H29F3N4 — CID 162723962

IUPAC5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c([C@]2(C)CCCNC2)c1C
InChIInChI=1S/C21H29F3N4/c1-13-14(2)26-18-11-17(15-5-7-16(8-6-15)21(22,23)24)27-28(18)19(13)20(3)9-4-10-25-12-20/h11,15-16,25H,4-10,12H2,1-3H3/t15?,16?,20-/m1/s1
InChIKeyBWZRTGBFICBNMC-ALLBUHFWSA-N
MW394.49 g/mol
LogP4.82
Rot. Bonds2

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

5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 162723962) has the molecular formula C21H29F3N4 and a molecular weight of 394.49 g/mol. Its IUPAC name is 5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
PubChem CID162723962
Molecular FormulaC21H29F3N4
Molecular Weight394.49 g/mol
Exact Mass394.23
IUPAC Name5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c([C@]2(C)CCCNC2)c1C
InChIInChI=1S/C21H29F3N4/c1-13-14(2)26-18-11-17(15-5-7-16(8-6-15)21(22,23)24)27-28(18)19(13)20(3)9-4-10-25-12-20/h11,15-16,25H,4-10,12H2,1-3H3/t15?,16?,20-/m1/s1
InChIKeyBWZRTGBFICBNMC-ALLBUHFWSA-N
XLogP4.82
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 ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine (CID 162723962) is 5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine is Cc1nc2cc(C3CCC(C(F)(F)F)CC3)nn2c([C@]2(C)CCCNC2)c1C.
What is the InChIKey of 5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is BWZRTGBFICBNMC-ALLBUHFWSA-N. The full InChI is InChI=1S/C21H29F3N4/c1-13-14(2)26-18-11-17(15-5-7-16(8-6-15)21(22,23)24)27-28(18)19(13)20(3)9-4-10-25-12-20/h11,15-16,25H,4-10,12H2,1-3H3/t15?,16?,20-/m1/s1.
What are the key properties of 5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
5,6-dimethyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 394.49 g/mol, XLogP of 4.82, 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-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 162723962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).