tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate

C22H28BrFN4O2 — CID 167136894

IUPACtert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate
SMILESCc1ccc(-c2cc(CN3CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C3)cc(Br)n2)cn1
InChIInChI=1S/C22H28BrFN4O2/c1-14-5-6-16(11-25-14)18-9-15(10-20(23)26-18)12-28-8-7-17(24)19(13-28)27-21(29)30-22(2,3)4/h5-6,9-11,17,19H,7-8,12-13H2,1-4H3,(H,27,29)/t17-,19-/m1/s1
InChIKeyWWTRLFPLCKNDFK-IEBWSBKVSA-N
MW479.39 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate (PubChem CID 167136894) has the molecular formula C22H28BrFN4O2 and a molecular weight of 479.39 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate
PubChem CID167136894
Molecular FormulaC22H28BrFN4O2
Molecular Weight479.39 g/mol
Exact Mass478.14
IUPAC Nametert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate
SMILESCc1ccc(-c2cc(CN3CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C3)cc(Br)n2)cn1
InChIInChI=1S/C22H28BrFN4O2/c1-14-5-6-16(11-25-14)18-9-15(10-20(23)26-18)12-28-8-7-17(24)19(13-28)27-21(29)30-22(2,3)4/h5-6,9-11,17,19H,7-8,12-13H2,1-4H3,(H,27,29)/t17-,19-/m1/s1
InChIKeyWWTRLFPLCKNDFK-IEBWSBKVSA-N
XLogP4.65
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate (CID 167136894) is tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate is Cc1ccc(-c2cc(CN3CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C3)cc(Br)n2)cn1.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate?
The InChIKey is WWTRLFPLCKNDFK-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H28BrFN4O2/c1-14-5-6-16(11-25-14)18-9-15(10-20(23)26-18)12-28-8-7-17(24)19(13-28)27-21(29)30-22(2,3)4/h5-6,9-11,17,19H,7-8,12-13H2,1-4H3,(H,27,29)/t17-,19-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate has a molecular weight of 479.39 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-[[2-bromo-6-(6-methyl-3-pyridinyl)-4-pyridinyl]methyl]-4-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 167136894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).