dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile

C28H39BrFK2N7O5 — CID 158352914

IUPACdipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCNCC1.N#Cc1ccc(Br)cn1.N#Cc1ccc(N2CCCCC2)cn1.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C11H13N3.C9H18N2O2.C6H3BrN2.CH3F.CH2O3.2K.H/c12-8-10-4-5-11(9-13-10)14-6-2-1-3-7-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-1-2-6(3-8)9-4-5;1-2;2-1-4-3;;;/h4-5,9H,1-3,6-7H2;10H,4-7H2,1-3H3;1-2,4H;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyIUNQNFCMRHQQMZ-SPWDEMCOSA-M
MW731.77 g/mol
LogP-2.37
Rot. Bonds2

About dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile

dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile (PubChem CID 158352914) has the molecular formula C28H39BrFK2N7O5 and a molecular weight of 731.77 g/mol. Its IUPAC name is dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile.

Molecular Properties

Compound Namedipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile
PubChem CID158352914
Molecular FormulaC28H39BrFK2N7O5
Molecular Weight731.77 g/mol
Exact Mass730.15
IUPAC Namedipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCNCC1.N#Cc1ccc(Br)cn1.N#Cc1ccc(N2CCCCC2)cn1.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C11H13N3.C9H18N2O2.C6H3BrN2.CH3F.CH2O3.2K.H/c12-8-10-4-5-11(9-13-10)14-6-2-1-3-7-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-1-2-6(3-8)9-4-5;1-2;2-1-4-3;;;/h4-5,9H,1-3,6-7H2;10H,4-7H2,1-3H3;1-2,4H;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;
InChIKeyIUNQNFCMRHQQMZ-SPWDEMCOSA-M
XLogP-2.37
TPSA167.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.77
LogP ≤ 5-2.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 87692529
5-Bromo-2-(trifluoromethyl)pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate
CID 158058704
Tert-butyl 4-(6-cyano-3-pyridinyl)piperazine-1-carboxylate;5-piperazin-4-ium-1-ylpyridine-2-carbonitrile;2,2,2-trifluoroacetate
CID 158950707
Tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylate;2,2,2-trifluoroacetate;1-[6-(trifluoromethyl)-3-pyridinyl]piperazin-4-ium
CID 160429235
tert-butyl N-[(3S)-1-[3-[1-(3-amino-6-bromo-5-fluoro-2-pyridinyl)ethylamino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 163527441
tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate
CID 163848709
tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)prop-1-enylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate
CID 173514083
tert-butyl N-[(3S,5R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)propa-1,2-dienylamino]-4-pyridinyl]-5-fluoropiperidin-3-yl]carbamate
CID 176517870
tert-butyl N-[1-(5-bromo-6-cyano-3-pyridinyl)piperidin-3-yl]carbamate
CID 118115156
(R)-tert-butyl 1-(5-bromo-6-cyanopyridin-3-yl)piperidin-3-ylcarbamate
CID 118115158
tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-piperidin-3-ylcarbamate
CID 118143063
tert-butyl N-(5-bromo-6-cyano-3-pyridinyl)-N-[(3R)-piperidin-3-yl]carbamate
CID 118143064

Frequently Asked Questions

What is the IUPAC name of dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile?
The IUPAC name of dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile (CID 158352914) is dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile.
What is the SMILES notation for dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile?
The canonical SMILES for dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile is CC(C)(C)OC(=O)N1CCNCC1.N#Cc1ccc(Br)cn1.N#Cc1ccc(N2CCCCC2)cn1.O=CO[O-].[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile?
The InChIKey is IUNQNFCMRHQQMZ-SPWDEMCOSA-M. The full InChI is InChI=1S/C11H13N3.C9H18N2O2.C6H3BrN2.CH3F.CH2O3.2K.H/c12-8-10-4-5-11(9-13-10)14-6-2-1-3-7-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-1-2-6(3-8)9-4-5;1-2;2-1-4-3;;;/h4-5,9H,1-3,6-7H2;10H,4-7H2,1-3H3;1-2,4H;1H3;1,3H;;;/q;;;;;2*+1;-1/p-1/i;;;1D;;;;.
What are the key properties of dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile?
dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile has a molecular weight of 731.77 g/mol, XLogP of -2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;5-bromopyridine-2-carbonitrile;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;hydride;oxido formate;5-piperidin-1-ylpyridine-2-carbonitrile is sourced from PubChem (CID 158352914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).