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

C22H28BrFN6O2 — CID 163848709

IUPACtert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate
SMILESC=C(Nc1cnccc1N1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C1)c1nc(Br)ccc1N
InChIInChI=1S/C22H28BrFN6O2/c1-13(20-15(25)5-6-19(23)29-20)27-16-11-26-9-7-18(16)30-10-8-14(24)17(12-30)28-21(31)32-22(2,3)4/h5-7,9,11,14,17,27H,1,8,10,12,25H2,2-4H3,(H,28,31)/t14-,17-/m1/s1
InChIKeyOSLMACMVCLIKSU-RHSMWYFYSA-N
MW507.41 g/mol
LogP4.35
Rot. Bonds5

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

tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate (PubChem CID 163848709) has the molecular formula C22H28BrFN6O2 and a molecular weight of 507.41 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate
PubChem CID163848709
Molecular FormulaC22H28BrFN6O2
Molecular Weight507.41 g/mol
Exact Mass506.14
IUPAC Nametert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate
SMILESC=C(Nc1cnccc1N1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C1)c1nc(Br)ccc1N
InChIInChI=1S/C22H28BrFN6O2/c1-13(20-15(25)5-6-19(23)29-20)27-16-11-26-9-7-18(16)30-10-8-14(24)17(12-30)28-21(31)32-22(2,3)4/h5-7,9,11,14,17,27H,1,8,10,12,25H2,2-4H3,(H,28,31)/t14-,17-/m1/s1
InChIKeyOSLMACMVCLIKSU-RHSMWYFYSA-N
XLogP4.35
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 54.35
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-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate (CID 163848709) is tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate is C=C(Nc1cnccc1N1CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C1)c1nc(Br)ccc1N.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate?
The InChIKey is OSLMACMVCLIKSU-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H28BrFN6O2/c1-13(20-15(25)5-6-19(23)29-20)27-16-11-26-9-7-18(16)30-10-8-14(24)17(12-30)28-21(31)32-22(2,3)4/h5-7,9,11,14,17,27H,1,8,10,12,25H2,2-4H3,(H,28,31)/t14-,17-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate has a molecular weight of 507.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-[3-[1-(3-amino-6-bromo-2-pyridinyl)ethenylamino]-4-pyridinyl]-4-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 163848709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).