propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate

C22H29F3N4O3 — CID 162724040

IUPACpropan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
SMILESCc1cc([C@H]2CN(C(=O)OC(C)C)CCO2)n2nc(C3CCC(C(F)(F)F)CC3)cc2n1
InChIInChI=1S/C22H29F3N4O3/c1-13(2)32-21(30)28-8-9-31-19(12-28)18-10-14(3)26-20-11-17(27-29(18)20)15-4-6-16(7-5-15)22(23,24)25/h10-11,13,15-16,19H,4-9,12H2,1-3H3/t15?,16?,19-/m1/s1
InChIKeyFSIHEGCSJJWXOI-LADRWXRNSA-N
MW454.49 g/mol
LogP4.79
Rot. Bonds3

About propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate

propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate (PubChem CID 162724040) has the molecular formula C22H29F3N4O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
PubChem CID162724040
Molecular FormulaC22H29F3N4O3
Molecular Weight454.49 g/mol
Exact Mass454.22
IUPAC Namepropan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
SMILESCc1cc([C@H]2CN(C(=O)OC(C)C)CCO2)n2nc(C3CCC(C(F)(F)F)CC3)cc2n1
InChIInChI=1S/C22H29F3N4O3/c1-13(2)32-21(30)28-8-9-31-19(12-28)18-10-14(3)26-20-11-17(27-29(18)20)15-4-6-16(7-5-15)22(23,24)25/h10-11,13,15-16,19H,4-9,12H2,1-3H3/t15?,16?,19-/m1/s1
InChIKeyFSIHEGCSJJWXOI-LADRWXRNSA-N
XLogP4.79
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
CID 169049540
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
methyl (3S)-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 162724032
methyl (3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboxylate
CID 162723899
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
[(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
1-methyl-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-2-one
CID 169049529
(2R,5S)-2-[2-(4-tert-butylcyclohexyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-5-methylmorpholine
CID 162723889
(2S)-2-[5-methyl-2-(4-methylcyclohexyl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 169049574
(3R,4R)-3-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidine-1-carboximidamide
CID 162723799
5-[5,6-dimethyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3,3-difluoropiperidine-1-carbaldehyde
CID 162723992
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-[(2R)-2-pyrazin-2-ylmorpholin-4-yl]methanone
CID 124982846

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate?
The IUPAC name of propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate (CID 162724040) is propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate.
What is the SMILES notation for propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate?
The canonical SMILES for propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate is Cc1cc([C@H]2CN(C(=O)OC(C)C)CCO2)n2nc(C3CCC(C(F)(F)F)CC3)cc2n1.
What is the InChIKey of propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate?
The InChIKey is FSIHEGCSJJWXOI-LADRWXRNSA-N. The full InChI is InChI=1S/C22H29F3N4O3/c1-13(2)32-21(30)28-8-9-31-19(12-28)18-10-14(3)26-20-11-17(27-29(18)20)15-4-6-16(7-5-15)22(23,24)25/h10-11,13,15-16,19H,4-9,12H2,1-3H3/t15?,16?,19-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate?
propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate has a molecular weight of 454.49 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate is sourced from PubChem (CID 162724040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).