3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde

C27H31Br2Cl2F3N6O3 — CID 167588151

IUPAC3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1cc(Cl)c(Br)cn1)C2.Clc1cc(N2CC3CC(C2)N3)ncc1Br.O=CC(F)(F)F
InChIInChI=1S/C15H19BrClN3O2.C10H11BrClN3.C2HF3O/c1-15(2,3)22-14(21)20-9-4-10(20)8-19(7-9)13-5-12(17)11(16)6-18-13;11-8-3-13-10(2-9(8)12)15-4-6-1-7(5-15)14-6;3-2(4,5)1-6/h5-6,9-10H,4,7-8H2,1-3H3;2-3,6-7,14H,1,4-5H2;1H
InChIKeyIBLPXHDQKONXCY-UHFFFAOYSA-N
MW775.29 g/mol
LogP6.49
Rot. Bonds2

About 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde

3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde (PubChem CID 167588151) has the molecular formula C27H31Br2Cl2F3N6O3 and a molecular weight of 775.29 g/mol. Its IUPAC name is 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde
PubChem CID167588151
Molecular FormulaC27H31Br2Cl2F3N6O3
Molecular Weight775.29 g/mol
Exact Mass772.02
IUPAC Name3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1C2CC1CN(c1cc(Cl)c(Br)cn1)C2.Clc1cc(N2CC3CC(C2)N3)ncc1Br.O=CC(F)(F)F
InChIInChI=1S/C15H19BrClN3O2.C10H11BrClN3.C2HF3O/c1-15(2,3)22-14(21)20-9-4-10(20)8-19(7-9)13-5-12(17)11(16)6-18-13;11-8-3-13-10(2-9(8)12)15-4-6-1-7(5-15)14-6;3-2(4,5)1-6/h5-6,9-10H,4,7-8H2,1-3H3;2-3,6-7,14H,1,4-5H2;1H
InChIKeyIBLPXHDQKONXCY-UHFFFAOYSA-N
XLogP6.49
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.29
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde (CID 167588151) is 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1C2CC1CN(c1cc(Cl)c(Br)cn1)C2.Clc1cc(N2CC3CC(C2)N3)ncc1Br.O=CC(F)(F)F.
What is the InChIKey of 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde?
The InChIKey is IBLPXHDQKONXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClN3O2.C10H11BrClN3.C2HF3O/c1-15(2,3)22-14(21)20-9-4-10(20)8-19(7-9)13-5-12(17)11(16)6-18-13;11-8-3-13-10(2-9(8)12)15-4-6-1-7(5-15)14-6;3-2(4,5)1-6/h5-6,9-10H,4,7-8H2,1-3H3;2-3,6-7,14H,1,4-5H2;1H.
What are the key properties of 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde?
3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde has a molecular weight of 775.29 g/mol, XLogP of 6.49, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-4-chloro-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167588151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).