tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate

C18H24BrF2N3O3 — CID 175396172

IUPACtert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate
SMILESCc1cnc(Br)cc1C(=O)N1CC(F)(F)CCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrF2N3O3/c1-11-8-22-14(19)7-13(11)15(25)24-10-18(20,21)6-5-12(24)9-23-16(26)27-17(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3,(H,23,26)
InChIKeyRIGAAKDIQLYFRV-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate (PubChem CID 175396172) has the molecular formula C18H24BrF2N3O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate
PubChem CID175396172
Molecular FormulaC18H24BrF2N3O3
Molecular Weight448.31 g/mol
Exact Mass447.10
IUPAC Nametert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate
SMILESCc1cnc(Br)cc1C(=O)N1CC(F)(F)CCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H24BrF2N3O3/c1-11-8-22-14(19)7-13(11)15(25)24-10-18(20,21)6-5-12(24)9-23-16(26)27-17(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3,(H,23,26)
InChIKeyRIGAAKDIQLYFRV-UHFFFAOYSA-N
XLogP3.92
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl carbamate
CID 175396233
N-[[1-[6-[[4-(difluoromethoxy)-2-pyridinyl]amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
CID 169036173
N-[[1-[6-[(4-cyclobutyloxy-2-pyridinyl)amino]-3-methylpyridine-2-carbonyl]-5,5-difluoropiperidin-2-yl]methyl]acetamide
CID 169036164
tert-butyl (2R,5R)-5-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 134827916
tert-butyl N-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 133403597
tert-butyl N-[[4-[[(2-bromopyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
CID 58002056
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
[5,5-difluoro-2-(methylaminomethyl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 134408415
tert-butyl N-[5-bromo-4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]carbamate
CID 155906666
tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
tert-butyl N-[[1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]carbamate
CID 67018260
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate (CID 175396172) is tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate is Cc1cnc(Br)cc1C(=O)N1CC(F)(F)CCC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate?
The InChIKey is RIGAAKDIQLYFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF2N3O3/c1-11-8-22-14(19)7-13(11)15(25)24-10-18(20,21)6-5-12(24)9-23-16(26)27-17(2,3)4/h7-8,12H,5-6,9-10H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate has a molecular weight of 448.31 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2-bromo-5-methylpyridine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 175396172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).