7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone

C23H33F3N4O — CID 136760261

IUPAC7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)(C)C1CC(C(F)(F)F)n2nc(C3CCN(C(=O)C4C5CCCCC54)C3)cc2N1
InChIInChI=1S/C23H33F3N4O/c1-22(2,3)17-11-18(23(24,25)26)30-19(27-17)10-16(28-30)13-8-9-29(12-13)21(31)20-14-6-4-5-7-15(14)20/h10,13-15,17-18,20,27H,4-9,11-12H2,1-3H3
InChIKeyNNJDOJYTQQESEV-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.97
Rot. Bonds2

About 7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone

7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 136760261) has the molecular formula C23H33F3N4O and a molecular weight of 438.54 g/mol. Its IUPAC name is 7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
PubChem CID136760261
Molecular FormulaC23H33F3N4O
Molecular Weight438.54 g/mol
Exact Mass438.26
IUPAC Name7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)(C)C1CC(C(F)(F)F)n2nc(C3CCN(C(=O)C4C5CCCCC54)C3)cc2N1
InChIInChI=1S/C23H33F3N4O/c1-22(2,3)17-11-18(23(24,25)26)30-19(27-17)10-16(28-30)13-8-9-29(12-13)21(31)20-14-6-4-5-7-15(14)20/h10,13-15,17-18,20,27H,4-9,11-12H2,1-3H3
InChIKeyNNJDOJYTQQESEV-UHFFFAOYSA-N
XLogP4.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of 7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone (CID 136760261) is 7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone is CC(C)(C)C1CC(C(F)(F)F)n2nc(C3CCN(C(=O)C4C5CCCCC54)C3)cc2N1.
What is the InChIKey of 7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is NNJDOJYTQQESEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N4O/c1-22(2,3)17-11-18(23(24,25)26)30-19(27-17)10-16(28-30)13-8-9-29(12-13)21(31)20-14-6-4-5-7-15(14)20/h10,13-15,17-18,20,27H,4-9,11-12H2,1-3H3.
What are the key properties of 7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 438.54 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bicyclo[4.1.0]heptanyl-[3-[5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 136760261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).