[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H39F2N7O2 — CID 171798333

IUPAC[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C/C=C/CN(C)C)C3)cc(C(F)F)nc12
InChIInChI=1S/C27H39F2N7O2/c1-17(2)22-14-30-36-24(13-23(25(28)29)32-26(22)36)31-18-11-19-7-8-20(12-18)35(19)27(37)38-21-15-34(16-21)10-6-5-9-33(3)4/h5-6,13-14,17-21,25,31H,7-12,15-16H2,1-4H3/b6-5+
InChIKeyPVIJZTISYUDGJI-AATRIKPKSA-N
MW531.65 g/mol
LogP4.14
Rot. Bonds9

About [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798333) has the molecular formula C27H39F2N7O2 and a molecular weight of 531.65 g/mol. Its IUPAC name is [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171798333
Molecular FormulaC27H39F2N7O2
Molecular Weight531.65 g/mol
Exact Mass531.31
IUPAC Name[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C/C=C/CN(C)C)C3)cc(C(F)F)nc12
InChIInChI=1S/C27H39F2N7O2/c1-17(2)22-14-30-36-24(13-23(25(28)29)32-26(22)36)31-18-11-19-7-8-20(12-18)35(19)27(37)38-21-15-34(16-21)10-6-5-9-33(3)4/h5-6,13-14,17-21,25,31H,7-12,15-16H2,1-4H3/b6-5+
InChIKeyPVIJZTISYUDGJI-AATRIKPKSA-N
XLogP4.14
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798333) is [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C/C=C/CN(C)C)C3)cc(C(F)F)nc12.
What is the InChIKey of [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PVIJZTISYUDGJI-AATRIKPKSA-N. The full InChI is InChI=1S/C27H39F2N7O2/c1-17(2)22-14-30-36-24(13-23(25(28)29)32-26(22)36)31-18-11-19-7-8-20(12-18)35(19)27(37)38-21-15-34(16-21)10-6-5-9-33(3)4/h5-6,13-14,17-21,25,31H,7-12,15-16H2,1-4H3/b6-5+.
What are the key properties of [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
[1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 531.65 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-4-(dimethylamino)but-2-enyl]azetidin-3-yl] 3-[[5-(difluoromethyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).