tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate

C24H28BrCl2N5O2S — CID 175867789

About tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate

tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate (PubChem CID 175867789) has the molecular formula C24H28BrCl2N5O2S and a molecular weight of 601.40 g/mol. Its IUPAC name is tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate
• PubChem CID: 175867789
• Molecular Formula: C24H28BrCl2N5O2S
• Molecular Weight: 601.40 g/mol
• Exact Mass: 599.05
• IUPAC Name: tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate
• SMILES: Cc1nc(N2CCC3(CCCC3=NC(=O)OC(C)(C)C)CC2)c(Br)nc1Sc1ccnc(Cl)c1Cl
• InChI: InChI=1S/C24H28BrCl2N5O2S/c1-14-21(35-15-7-11-28-19(27)17(15)26)31-18(25)20(29-14)32-12-9-24(10-13-32)8-5-6-16(24)30-22(33)34-23(2,3)4/h7,11H,5-6,8-10,12-13H2,1-4H3
• InChIKey: FVGMLEGLPPAXOX-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 80.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.40
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate?

The IUPAC name of tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate (CID 175867789) is tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate.

What is the SMILES notation for tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate?

The canonical SMILES for tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate is Cc1nc(N2CCC3(CCCC3=NC(=O)OC(C)(C)C)CC2)c(Br)nc1Sc1ccnc(Cl)c1Cl.

What is the InChIKey of tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate?

The InChIKey is FVGMLEGLPPAXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrCl2N5O2S/c1-14-21(35-15-7-11-28-19(27)17(15)26)31-18(25)20(29-14)32-12-9-24(10-13-32)8-5-6-16(24)30-22(33)34-23(2,3)4/h7,11H,5-6,8-10,12-13H2,1-4H3.

What are the key properties of tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate?

tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate has a molecular weight of 601.40 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate is sourced from PubChem (CID 175867789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).