tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C25H32F2N4O3 — CID 169094671

IUPACtert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccc(-c2cnn(C3CCCCO3)c2)c(F)c1F
InChIInChI=1S/C25H32F2N4O3/c1-25(2,3)34-24(32)29-14-17-7-8-18(15-29)31(17)20-10-9-19(22(26)23(20)27)16-12-28-30(13-16)21-6-4-5-11-33-21/h9-10,12-13,17-18,21H,4-8,11,14-15H2,1-3H3
InChIKeyWUEOSQBPOATHNK-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.12
Rot. Bonds3

About tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 169094671) has the molecular formula C25H32F2N4O3 and a molecular weight of 474.55 g/mol. Its IUPAC name is tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID169094671
Molecular FormulaC25H32F2N4O3
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC Nametert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccc(-c2cnn(C3CCCCO3)c2)c(F)c1F
InChIInChI=1S/C25H32F2N4O3/c1-25(2,3)34-24(32)29-14-17-7-8-18(15-29)31(17)20-10-9-19(22(26)23(20)27)16-12-28-30(13-16)21-6-4-5-11-33-21/h9-10,12-13,17-18,21H,4-8,11,14-15H2,1-3H3
InChIKeyWUEOSQBPOATHNK-UHFFFAOYSA-N
XLogP5.12
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 169094671) is tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccc(-c2cnn(C3CCCCO3)c2)c(F)c1F.
What is the InChIKey of tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is WUEOSQBPOATHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O3/c1-25(2,3)34-24(32)29-14-17-7-8-18(15-29)31(17)20-10-9-19(22(26)23(20)27)16-12-28-30(13-16)21-6-4-5-11-33-21/h9-10,12-13,17-18,21H,4-8,11,14-15H2,1-3H3.
What are the key properties of tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 474.55 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[2,3-difluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 169094671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).