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

C21H28BrFN6O2 — CID 87692529

IUPACtert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NCc2nc(Br)c(F)cc2N)C1
InChIInChI=1S/C21H28BrFN6O2/c1-21(2,3)31-20(30)27-13-5-4-8-29(12-13)18-6-7-25-10-17(18)26-11-16-15(24)9-14(23)19(22)28-16/h6-7,9-10,13,26H,4-5,8,11-12,24H2,1-3H3,(H,27,30)/t13-/m0/s1
InChIKeyJROAXMRQMVVRBF-ZDUSSCGKSA-N
MW495.40 g/mol
LogP4.07
Rot. Bonds5

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

tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 87692529) has the molecular formula C21H28BrFN6O2 and a molecular weight of 495.40 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID87692529
Molecular FormulaC21H28BrFN6O2
Molecular Weight495.40 g/mol
Exact Mass494.14
IUPAC Nametert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NCc2nc(Br)c(F)cc2N)C1
InChIInChI=1S/C21H28BrFN6O2/c1-21(2,3)31-20(30)27-13-5-4-8-29(12-13)18-6-7-25-10-17(18)26-11-16-15(24)9-14(23)19(22)28-16/h6-7,9-10,13,26H,4-5,8,11-12,24H2,1-3H3,(H,27,30)/t13-/m0/s1
InChIKeyJROAXMRQMVVRBF-ZDUSSCGKSA-N
XLogP4.07
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 87692529) is tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccncc2NCc2nc(Br)c(F)cc2N)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is JROAXMRQMVVRBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28BrFN6O2/c1-21(2,3)31-20(30)27-13-5-4-8-29(12-13)18-6-7-25-10-17(18)26-11-16-15(24)9-14(23)19(22)28-16/h6-7,9-10,13,26H,4-5,8,11-12,24H2,1-3H3,(H,27,30)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 495.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[3-[(3-amino-6-bromo-5-fluoro-2-pyridinyl)methylamino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 87692529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).