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

C35H57Br2FK2N6O7 — CID 158629894

IUPACdipotassium;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
SMILESC[C@@H](N)C1CCN(C(=O)OC(C)(C)C)CC1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCC1CNc1ncccc1Br.Fc1ncccc1Br.O=CO[O-].[H-].[H][H].[K+].[K+]
InChIInChI=1S/C17H26BrN3O2.C12H24N2O2.C5H3BrFN.CH2O3.2K.H2.H/c1-12-11-21(16(22)23-17(2,3)4)9-7-13(12)10-20-15-14(18)6-5-8-19-15;1-9(13)10-5-7-14(8-6-10)11(15)16-12(2,3)4;6-4-2-1-3-8-5(4)7;2-1-4-3;;;;/h5-6,8,12-13H,7,9-11H2,1-4H3,(H,19,20);9-10H,5-8,13H2,1-4H3;1-3H;1,3H;;;1H;/q;;;;2*+1;;-1/p-1/t12-,13?;9-;;;;;;/m11....../s1
InChIKeySDKNULZQUNNPAW-HFXYLMRFSA-M
MW930.88 g/mol
LogP0.91
Rot. Bonds5

About 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

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 (PubChem CID 158629894) has the molecular formula C35H57Br2FK2N6O7 and a molecular weight of 930.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;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
PubChem CID158629894
Molecular FormulaC35H57Br2FK2N6O7
Molecular Weight930.88 g/mol
Exact Mass928.19
IUPAC Namedipotassium;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
SMILESC[C@@H](N)C1CCN(C(=O)OC(C)(C)C)CC1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCC1CNc1ncccc1Br.Fc1ncccc1Br.O=CO[O-].[H-].[H][H].[K+].[K+]
InChIInChI=1S/C17H26BrN3O2.C12H24N2O2.C5H3BrFN.CH2O3.2K.H2.H/c1-12-11-21(16(22)23-17(2,3)4)9-7-13(12)10-20-15-14(18)6-5-8-19-15;1-9(13)10-5-7-14(8-6-10)11(15)16-12(2,3)4;6-4-2-1-3-8-5(4)7;2-1-4-3;;;;/h5-6,8,12-13H,7,9-11H2,1-4H3,(H,19,20);9-10H,5-8,13H2,1-4H3;1-3H;1,3H;;;1H;/q;;;;2*+1;;-1/p-1/t12-,13?;9-;;;;;;/m11....../s1
InChIKeySDKNULZQUNNPAW-HFXYLMRFSA-M
XLogP0.91
TPSA172.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.88
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](N)C1CCN(C(=O)OC(C)(C)C)CC1.C[C@@H]1CN(C(=O)OC(C)(C)C)CCC1CNc1ncccc1Br.Fc1ncccc1Br.O=CO[O-].[H-].[H][H].[K+].[K+].
What is the InChIKey of 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?
The InChIKey is SDKNULZQUNNPAW-HFXYLMRFSA-M. The full InChI is InChI=1S/C17H26BrN3O2.C12H24N2O2.C5H3BrFN.CH2O3.2K.H2.H/c1-12-11-21(16(22)23-17(2,3)4)9-7-13(12)10-20-15-14(18)6-5-8-19-15;1-9(13)10-5-7-14(8-6-10)11(15)16-12(2,3)4;6-4-2-1-3-8-5(4)7;2-1-4-3;;;;/h5-6,8,12-13H,7,9-11H2,1-4H3,(H,19,20);9-10H,5-8,13H2,1-4H3;1-3H;1,3H;;;1H;/q;;;;2*+1;;-1/p-1/t12-,13?;9-;;;;;;/m11....../s1.
What are the key properties of 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?
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 has a molecular weight of 930.88 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158629894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).