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

C23H32F3N7O2 — CID 171798362

IUPACpyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CCNC3)cc(NCC(F)(F)F)nc12
InChIInChI=1S/C23H32F3N7O2/c1-13(2)18-11-29-33-20(9-19(31-21(18)33)28-12-23(24,25)26)30-14-7-15-3-4-16(8-14)32(15)22(34)35-17-5-6-27-10-17/h9,11,13-17,27,30H,3-8,10,12H2,1-2H3,(H,28,31)
InChIKeyRFFUNCZOFCBXFO-UHFFFAOYSA-N
MW495.55 g/mol
LogP3.73
Rot. Bonds6

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

pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798362) has the molecular formula C23H32F3N7O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namepyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798362
Molecular FormulaC23H32F3N7O2
Molecular Weight495.55 g/mol
Exact Mass495.26
IUPAC Namepyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CCNC3)cc(NCC(F)(F)F)nc12
InChIInChI=1S/C23H32F3N7O2/c1-13(2)18-11-29-33-20(9-19(31-21(18)33)28-12-23(24,25)26)30-14-7-15-3-4-16(8-14)32(15)22(34)35-17-5-6-27-10-17/h9,11,13-17,27,30H,3-8,10,12H2,1-2H3,(H,28,31)
InChIKeyRFFUNCZOFCBXFO-UHFFFAOYSA-N
XLogP3.73
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798362) is pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CCNC3)cc(NCC(F)(F)F)nc12.
What is the InChIKey of pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RFFUNCZOFCBXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N7O2/c1-13(2)18-11-29-33-20(9-19(31-21(18)33)28-12-23(24,25)26)30-14-7-15-3-4-16(8-14)32(15)22(34)35-17-5-6-27-10-17/h9,11,13-17,27,30H,3-8,10,12H2,1-2H3,(H,28,31).
What are the key properties of pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 495.55 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-yl 3-[[3-propan-2-yl-5-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).