tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H38F3N5O2Sn — CID 168888758

IUPACtert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1ccc(Nc3ncc(C(F)(F)F)c([Sn](C)(C)C)n3)c(C3CC3)c1)C2
InChIInChI=1S/C25H29F3N5O2.3CH3.Sn/c1-24(2,3)35-23(34)33-18-6-7-19(33)14-32(13-18)17-8-9-21(20(10-17)15-4-5-15)31-22-29-11-16(12-30-22)25(26,27)28;;;;/h8-11,15,18-19H,4-7,13-14H2,1-3H3,(H,29,30,31);3*1H3;/t18-,19+;;;;
InChIKeyGTIQALCBHOVSPB-NPDLOZDZSA-N
MW652.35 g/mol
LogP6.25
Rot. Bonds5

About tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168888758) has the molecular formula C28H38F3N5O2Sn and a molecular weight of 652.35 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID168888758
Molecular FormulaC28H38F3N5O2Sn
Molecular Weight652.35 g/mol
Exact Mass653.20
IUPAC Nametert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1ccc(Nc3ncc(C(F)(F)F)c([Sn](C)(C)C)n3)c(C3CC3)c1)C2
InChIInChI=1S/C25H29F3N5O2.3CH3.Sn/c1-24(2,3)35-23(34)33-18-6-7-19(33)14-32(13-18)17-8-9-21(20(10-17)15-4-5-15)31-22-29-11-16(12-30-22)25(26,27)28;;;;/h8-11,15,18-19H,4-7,13-14H2,1-3H3,(H,29,30,31);3*1H3;/t18-,19+;;;;
InChIKeyGTIQALCBHOVSPB-NPDLOZDZSA-N
XLogP6.25
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.35
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 168888758) is tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1ccc(Nc3ncc(C(F)(F)F)c([Sn](C)(C)C)n3)c(C3CC3)c1)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GTIQALCBHOVSPB-NPDLOZDZSA-N. The full InChI is InChI=1S/C25H29F3N5O2.3CH3.Sn/c1-24(2,3)35-23(34)33-18-6-7-19(33)14-32(13-18)17-8-9-21(20(10-17)15-4-5-15)31-22-29-11-16(12-30-22)25(26,27)28;;;;/h8-11,15,18-19H,4-7,13-14H2,1-3H3,(H,29,30,31);3*1H3;/t18-,19+;;;;.
What are the key properties of tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 652.35 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168888758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).