tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H30F3N5O2 — CID 171798414

IUPACtert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)cc(C(F)(F)F)nc12
InChIInChI=1S/C22H30F3N5O2/c1-12(2)16-11-26-30-18(10-17(22(23,24)25)28-19(16)30)27-13-8-14-6-7-15(9-13)29(14)20(31)32-21(3,4)5/h10-15,27H,6-9H2,1-5H3
InChIKeyXEFMPGBBXGGMDL-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.21
Rot. Bonds3

About tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798414) has the molecular formula C22H30F3N5O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798414
Molecular FormulaC22H30F3N5O2
Molecular Weight453.51 g/mol
Exact Mass453.24
IUPAC Nametert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)cc(C(F)(F)F)nc12
InChIInChI=1S/C22H30F3N5O2/c1-12(2)16-11-26-30-18(10-17(22(23,24)25)28-19(16)30)27-13-8-14-6-7-15(9-13)29(14)20(31)32-21(3,4)5/h10-15,27H,6-9H2,1-5H3
InChIKeyXEFMPGBBXGGMDL-UHFFFAOYSA-N
XLogP5.21
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798414) is tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)cc(C(F)(F)F)nc12.
What is the InChIKey of tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XEFMPGBBXGGMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O2/c1-12(2)16-11-26-30-18(10-17(22(23,24)25)28-19(16)30)27-13-8-14-6-7-15(9-13)29(14)20(31)32-21(3,4)5/h10-15,27H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).