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

C29H39Br2F3N6O3 — CID 167684084

IUPAC3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESBrc1ccc(N2CC3CC(C2)N3)nc1.CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(Br)cn1)C2.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C15H20BrN3O2.C10H12BrN3.C2HF3O.C2H6/c1-15(2,3)21-14(20)19-11-6-12(19)9-18(8-11)13-5-4-10(16)7-17-13;11-7-1-2-10(12-4-7)14-5-8-3-9(6-14)13-8;3-2(4,5)1-6;1-2/h4-5,7,11-12H,6,8-9H2,1-3H3;1-2,4,8-9,13H,3,5-6H2;1H;1-2H3/i;;;1D
InChIKeyVYSVHNHYBCMKHC-PBJKEDEQSA-N
MW737.48 g/mol
LogP6.21
Rot. Bonds2

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

3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 167684084) has the molecular formula C29H39Br2F3N6O3 and a molecular weight of 737.48 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde
PubChem CID167684084
Molecular FormulaC29H39Br2F3N6O3
Molecular Weight737.48 g/mol
Exact Mass735.15
IUPAC Name3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESBrc1ccc(N2CC3CC(C2)N3)nc1.CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(Br)cn1)C2.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C15H20BrN3O2.C10H12BrN3.C2HF3O.C2H6/c1-15(2,3)21-14(20)19-11-6-12(19)9-18(8-11)13-5-4-10(16)7-17-13;11-7-1-2-10(12-4-7)14-5-8-3-9(6-14)13-8;3-2(4,5)1-6;1-2/h4-5,7,11-12H,6,8-9H2,1-3H3;1-2,4,8-9,13H,3,5-6H2;1H;1-2H3/i;;;1D
InChIKeyVYSVHNHYBCMKHC-PBJKEDEQSA-N
XLogP6.21
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.48
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

4-Bromo-2-fluoropyridine;tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate;tert-butyl 4-(1,1-difluoro-2-piperazin-1-ylethyl)piperidine-1-carboxylate
CID 164112100
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
1-(5-Bromo-2-pyridinyl)piperazin-2-one;tert-butyl 4-(5-bromo-2-pyridinyl)-3-oxopiperazine-1-carboxylate
CID 157584627
2-bromo-5-fluoropyridine;tert-butyl N-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;methane
CID 157848458
dipotassium;3-bromo-2-fluoropyridine;tert-butyl 4-[(1R)-1-aminoethyl]piperidine-1-carboxylate;tert-butyl (3S)-4-[[(3-bromo-2-pyridinyl)amino]methyl]-3-methylpiperidine-1-carboxylate;hydride;molecular hydrogen;oxido formate
CID 158629894
5-Bromo-2-iodopyridine;tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 159187879
Tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-bromo-2-pyridinyl)amino]piperidine-1-carboxylate;2,5-dibromopyridine
CID 159561312
1-[(2R)-4-(5-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-2-hydroxyethanone;tert-butyl (2R)-4-(5-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate;2,5-dibromopyridine
CID 160112253
4-bromo-2-fluoropyridine;tert-butyl (2S)-4-(4-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methylpiperazine-1-carboxylate
CID 161272934
(3S,5R)-1-(4-bromo-2-pyridinyl)-3,5-dimethylpiperazine;tert-butyl 4-[2-[(2R,6S)-4-(4-bromo-2-pyridinyl)-2,6-dimethylpiperazin-1-yl]ethyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;methane
CID 163786411

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 167684084) is 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde is Brc1ccc(N2CC3CC(C2)N3)nc1.CC(C)(C)OC(=O)N1C2CC1CN(c1ccc(Br)cn1)C2.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The InChIKey is VYSVHNHYBCMKHC-PBJKEDEQSA-N. The full InChI is InChI=1S/C15H20BrN3O2.C10H12BrN3.C2HF3O.C2H6/c1-15(2,3)21-14(20)19-11-6-12(19)9-18(8-11)13-5-4-10(16)7-17-13;11-7-1-2-10(12-4-7)14-5-8-3-9(6-14)13-8;3-2(4,5)1-6;1-2/h4-5,7,11-12H,6,8-9H2,1-3H3;1-2,4,8-9,13H,3,5-6H2;1H;1-2H3/i;;;1D.
What are the key properties of 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde?
3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 737.48 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane;tert-butyl 3-(5-bromo-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167684084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).