tert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate

C23H28BrFN4O3 — CID 157440730

IUPACtert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2CC(=O)c2ccc(F)c(Br)n2)C1
InChIInChI=1S/C23H28BrFN4O3/c1-14-9-16(27-22(31)32-23(2,3)4)13-29(12-14)19-7-8-26-11-15(19)10-20(30)18-6-5-17(25)21(24)28-18/h5-8,11,14,16H,9-10,12-13H2,1-4H3,(H,27,31)/t14-,16+/m1/s1
InChIKeyBRQIVSKHQPYHLR-ZBFHGGJFSA-N
MW507.40 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 157440730) has the molecular formula C23H28BrFN4O3 and a molecular weight of 507.40 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
PubChem CID157440730
Molecular FormulaC23H28BrFN4O3
Molecular Weight507.40 g/mol
Exact Mass506.13
IUPAC Nametert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2CC(=O)c2ccc(F)c(Br)n2)C1
InChIInChI=1S/C23H28BrFN4O3/c1-14-9-16(27-22(31)32-23(2,3)4)13-29(12-14)19-7-8-26-11-15(19)10-20(30)18-6-5-17(25)21(24)28-18/h5-8,11,14,16H,9-10,12-13H2,1-4H3,(H,27,31)/t14-,16+/m1/s1
InChIKeyBRQIVSKHQPYHLR-ZBFHGGJFSA-N
XLogP4.54
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
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,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (CID 157440730) is tert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(c2ccncc2CC(=O)c2ccc(F)c(Br)n2)C1.
What is the InChIKey of tert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is BRQIVSKHQPYHLR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H28BrFN4O3/c1-14-9-16(27-22(31)32-23(2,3)4)13-29(12-14)19-7-8-26-11-15(19)10-20(30)18-6-5-17(25)21(24)28-18/h5-8,11,14,16H,9-10,12-13H2,1-4H3,(H,27,31)/t14-,16+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 507.40 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-1-[3-[2-(6-bromo-5-fluoro-2-pyridinyl)-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 157440730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).