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

C22H31F3N4 — CID 169049578

IUPAC6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
SMILESCCc1c(C)nc2cc(C3CCC(C(F)(F)F)CC3)nn2c1[C@@H]1CNCC[C@@H]1C
InChIInChI=1S/C22H31F3N4/c1-4-17-14(3)27-20-11-19(15-5-7-16(8-6-15)22(23,24)25)28-29(20)21(17)18-12-26-10-9-13(18)2/h11,13,15-16,18,26H,4-10,12H2,1-3H3/t13-,15?,16?,18+/m0/s1
InChIKeyDYZCRVLCZKGIRN-VDINOMKWSA-N
MW408.51 g/mol
LogP5.15
Rot. Bonds3

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

6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 169049578) has the molecular formula C22H31F3N4 and a molecular weight of 408.51 g/mol. Its IUPAC name is 6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
PubChem CID169049578
Molecular FormulaC22H31F3N4
Molecular Weight408.51 g/mol
Exact Mass408.25
IUPAC Name6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
SMILESCCc1c(C)nc2cc(C3CCC(C(F)(F)F)CC3)nn2c1[C@@H]1CNCC[C@@H]1C
InChIInChI=1S/C22H31F3N4/c1-4-17-14(3)27-20-11-19(15-5-7-16(8-6-15)22(23,24)25)28-29(20)21(17)18-12-26-10-9-13(18)2/h11,13,15-16,18,26H,4-10,12H2,1-3H3/t13-,15?,16?,18+/m0/s1
InChIKeyDYZCRVLCZKGIRN-VDINOMKWSA-N
XLogP5.15
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 ≤ 55.15
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-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine (CID 169049578) is 6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine is CCc1c(C)nc2cc(C3CCC(C(F)(F)F)CC3)nn2c1[C@@H]1CNCC[C@@H]1C.
What is the InChIKey of 6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is DYZCRVLCZKGIRN-VDINOMKWSA-N. The full InChI is InChI=1S/C22H31F3N4/c1-4-17-14(3)27-20-11-19(15-5-7-16(8-6-15)22(23,24)25)28-29(20)21(17)18-12-26-10-9-13(18)2/h11,13,15-16,18,26H,4-10,12H2,1-3H3/t13-,15?,16?,18+/m0/s1.
What are the key properties of 6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine?
6-ethyl-5-methyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 408.51 g/mol, XLogP of 5.15, 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-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 169049578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).