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

C22H31F3N4 — CID 162723779

IUPAC6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
SMILESCCc1c(C)nc2cc(C3CCC(C(F)(F)F)CC3)nn2c1[C@]1(C)CCCNC1
InChIInChI=1S/C22H31F3N4/c1-4-17-14(2)27-19-12-18(15-6-8-16(9-7-15)22(23,24)25)28-29(19)20(17)21(3)10-5-11-26-13-21/h12,15-16,26H,4-11,13H2,1-3H3/t15?,16?,21-/m1/s1
InChIKeyBLSIHXKRMLRVGM-CPAJTMIGSA-N
MW408.51 g/mol
LogP5.08
Rot. Bonds3

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

6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 162723779) has the molecular formula C22H31F3N4 and a molecular weight of 408.51 g/mol. Its IUPAC name is 6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
PubChem CID162723779
Molecular FormulaC22H31F3N4
Molecular Weight408.51 g/mol
Exact Mass408.25
IUPAC Name6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
SMILESCCc1c(C)nc2cc(C3CCC(C(F)(F)F)CC3)nn2c1[C@]1(C)CCCNC1
InChIInChI=1S/C22H31F3N4/c1-4-17-14(2)27-19-12-18(15-6-8-16(9-7-15)22(23,24)25)28-29(19)20(17)21(3)10-5-11-26-13-21/h12,15-16,26H,4-11,13H2,1-3H3/t15?,16?,21-/m1/s1
InChIKeyBLSIHXKRMLRVGM-CPAJTMIGSA-N
XLogP5.08
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine (CID 162723779) is 6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine is CCc1c(C)nc2cc(C3CCC(C(F)(F)F)CC3)nn2c1[C@]1(C)CCCNC1.
What is the InChIKey of 6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is BLSIHXKRMLRVGM-CPAJTMIGSA-N. The full InChI is InChI=1S/C22H31F3N4/c1-4-17-14(2)27-19-12-18(15-6-8-16(9-7-15)22(23,24)25)28-29(19)20(17)21(3)10-5-11-26-13-21/h12,15-16,26H,4-11,13H2,1-3H3/t15?,16?,21-/m1/s1.
What are the key properties of 6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 408.51 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-7-[(3R)-3-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 162723779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).