propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate

C19H26BrFN4O3 — CID 91152986

IUPACpropan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(ONC2=CCN(c3ncc(Br)cc3F)CC2)CC1
InChIInChI=1S/C19H26BrFN4O3/c1-13(2)27-19(26)25-9-5-16(6-10-25)28-23-15-3-7-24(8-4-15)18-17(21)11-14(20)12-22-18/h3,11-13,16,23H,4-10H2,1-2H3
InChIKeyZOCJIGAYQKBBND-UHFFFAOYSA-N
MW457.34 g/mol
LogP3.61
Rot. Bonds5

About propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate

propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate (PubChem CID 91152986) has the molecular formula C19H26BrFN4O3 and a molecular weight of 457.34 g/mol. Its IUPAC name is propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
PubChem CID91152986
Molecular FormulaC19H26BrFN4O3
Molecular Weight457.34 g/mol
Exact Mass456.12
IUPAC Namepropan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(ONC2=CCN(c3ncc(Br)cc3F)CC2)CC1
InChIInChI=1S/C19H26BrFN4O3/c1-13(2)27-19(26)25-9-5-16(6-10-25)28-23-15-3-7-24(8-4-15)18-17(21)11-14(20)12-22-18/h3,11-13,16,23H,4-10H2,1-2H3
InChIKeyZOCJIGAYQKBBND-UHFFFAOYSA-N
XLogP3.61
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-(5-bromo-3-fluoropyridin-2-yl)piperazine-1-carboxylate
CID 68004132
tert-butyl N-(5-bromo-3-fluoro-2-pyridinyl)-N-ethylcarbamate
CID 68453145
4-(5'-Bromo-3'-fluoro-2,3,5,6-tetrahydro-[1,2']bipyridinyl-4-ylideneaminooxy)-piperidine-1-carboxylic acid isopropyl ester
CID 86655009
4-[[1-(5-Bromo-3-fluoro-2-pyridinyl)piperidin-4-ylidene]amino]oxypiperidine-1-carboxylic acid
CID 87428194
Propan-2-yl 4-[[1-[5-[(aminomethylideneamino)methylideneamino]-3-fluoro-2-pyridinyl]piperidin-4-ylidene]amino]oxypiperidine-1-carboxylate
CID 88999200
1-(5-bromo-3-fluoro-2-pyridinyl)-N-piperidin-4-yloxypiperidin-4-imine
CID 141306046
tert-butyl (3S)-3-[[(5-bromo-2-pyridinyl)amino]methyl]-3-fluoropiperidine-1-carboxylate
CID 142318571
tert-butyl N-[(4R)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]carbamate
CID 146251895
tert-butyl N-[(3S,4R)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]carbamate
CID 146251898
tert-butyl N-[(3R,4S)-1-(5-bromo-2-pyridinyl)-3-fluoropiperidin-4-yl]carbamate
CID 153361659
Tert-butyl 4-(3-bromo-5-fluoropyridin-2-yl)piperazine-1-carboxylate
CID 155683304
Tert-butyl 4-(3-bromo-5-fluoro-2-pyridinyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 167242875

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate (CID 91152986) is propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(ONC2=CCN(c3ncc(Br)cc3F)CC2)CC1.
What is the InChIKey of propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate?
The InChIKey is ZOCJIGAYQKBBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrFN4O3/c1-13(2)27-19(26)25-9-5-16(6-10-25)28-23-15-3-7-24(8-4-15)18-17(21)11-14(20)12-22-18/h3,11-13,16,23H,4-10H2,1-2H3.
What are the key properties of propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate?
propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate has a molecular weight of 457.34 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-(5-bromo-3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-4-yl]amino]oxypiperidine-1-carboxylate is sourced from PubChem (CID 91152986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).