(2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

C20H27F3N4O — CID 162723862

IUPAC(2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESCc1cc([C@@H]2CNC(C)(C)CO2)n2nc(C3CCC(C(F)(F)F)CC3)cc2n1
InChIInChI=1S/C20H27F3N4O/c1-12-8-16(17-10-24-19(2,3)11-28-17)27-18(25-12)9-15(26-27)13-4-6-14(7-5-13)20(21,22)23/h8-9,13-14,17,24H,4-7,10-11H2,1-3H3/t13?,14?,17-/m0/s1
InChIKeyUPBJNZGGSMPMPD-KVULBXGLSA-N
MW396.46 g/mol
LogP4.31
Rot. Bonds2

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

(2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (PubChem CID 162723862) has the molecular formula C20H27F3N4O and a molecular weight of 396.46 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
PubChem CID162723862
Molecular FormulaC20H27F3N4O
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC Name(2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESCc1cc([C@@H]2CNC(C)(C)CO2)n2nc(C3CCC(C(F)(F)F)CC3)cc2n1
InChIInChI=1S/C20H27F3N4O/c1-12-8-16(17-10-24-19(2,3)11-28-17)27-18(25-12)9-15(26-27)13-4-6-14(7-5-13)20(21,22)23/h8-9,13-14,17,24H,4-7,10-11H2,1-3H3/t13?,14?,17-/m0/s1
InChIKeyUPBJNZGGSMPMPD-KVULBXGLSA-N
XLogP4.31
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The IUPAC name of (2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (CID 162723862) is (2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.
What is the SMILES notation for (2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The canonical SMILES for (2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is Cc1cc([C@@H]2CNC(C)(C)CO2)n2nc(C3CCC(C(F)(F)F)CC3)cc2n1.
What is the InChIKey of (2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The InChIKey is UPBJNZGGSMPMPD-KVULBXGLSA-N. The full InChI is InChI=1S/C20H27F3N4O/c1-12-8-16(17-10-24-19(2,3)11-28-17)27-18(25-12)9-15(26-27)13-4-6-14(7-5-13)20(21,22)23/h8-9,13-14,17,24H,4-7,10-11H2,1-3H3/t13?,14?,17-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
(2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine has a molecular weight of 396.46 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 162723862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).