5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine

C21H29F3N4O — CID 145299269

IUPAC5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(COCC2CCCN2)n2nc(C3CCC(C)(C(F)(F)F)CC3)cc2n1
InChIInChI=1S/C21H29F3N4O/c1-14-10-17(13-29-12-16-4-3-9-25-16)28-19(26-14)11-18(27-28)15-5-7-20(2,8-6-15)21(22,23)24/h10-11,15-16,25H,3-9,12-13H2,1-2H3
InChIKeyLLWCOIOVECMHEK-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.53
Rot. Bonds5

About 5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine

5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 145299269) has the molecular formula C21H29F3N4O and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID145299269
Molecular FormulaC21H29F3N4O
Molecular Weight410.48 g/mol
Exact Mass410.23
IUPAC Name5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc(COCC2CCCN2)n2nc(C3CCC(C)(C(F)(F)F)CC3)cc2n1
InChIInChI=1S/C21H29F3N4O/c1-14-10-17(13-29-12-16-4-3-9-25-16)28-19(26-14)11-18(27-28)15-5-7-20(2,8-6-15)21(22,23)24/h10-11,15-16,25H,3-9,12-13H2,1-2H3
InChIKeyLLWCOIOVECMHEK-UHFFFAOYSA-N
XLogP4.53
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine (CID 145299269) is 5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine is Cc1cc(COCC2CCCN2)n2nc(C3CCC(C)(C(F)(F)F)CC3)cc2n1.
What is the InChIKey of 5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is LLWCOIOVECMHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O/c1-14-10-17(13-29-12-16-4-3-9-25-16)28-19(26-14)11-18(27-28)15-5-7-20(2,8-6-15)21(22,23)24/h10-11,15-16,25H,3-9,12-13H2,1-2H3.
What are the key properties of 5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine?
5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 410.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexyl]-7-(pyrrolidin-2-ylmethoxymethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 145299269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).