tert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate

C21H25BrFN5O3 — CID 86669196

IUPACtert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NC(=O)c2ccc(F)c(Br)n2)C1
InChIInChI=1S/C21H25BrFN5O3/c1-21(2,3)31-20(30)25-13-5-4-10-28(12-13)17-8-9-24-11-16(17)27-19(29)15-7-6-14(23)18(22)26-15/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,25,30)(H,27,29)/t13-/m0/s1
InChIKeyARODIVAEEYQNBU-ZDUSSCGKSA-N
MW494.37 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 86669196) has the molecular formula C21H25BrFN5O3 and a molecular weight of 494.37 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID86669196
Molecular FormulaC21H25BrFN5O3
Molecular Weight494.37 g/mol
Exact Mass493.11
IUPAC Nametert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NC(=O)c2ccc(F)c(Br)n2)C1
InChIInChI=1S/C21H25BrFN5O3/c1-21(2,3)31-20(30)25-13-5-4-10-28(12-13)17-8-9-24-11-16(17)27-19(29)15-7-6-14(23)18(22)26-15/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,25,30)(H,27,29)/t13-/m0/s1
InChIKeyARODIVAEEYQNBU-ZDUSSCGKSA-N
XLogP4.12
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 86669196) is tert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NC(=O)c2ccc(F)c(Br)n2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is ARODIVAEEYQNBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25BrFN5O3/c1-21(2,3)31-20(30)25-13-5-4-10-28(12-13)17-8-9-24-11-16(17)27-19(29)15-7-6-14(23)18(22)26-15/h6-9,11,13H,4-5,10,12H2,1-3H3,(H,25,30)(H,27,29)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 494.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86669196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).