tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate

C30H32ClFN6O3S — CID 143915430

About tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 143915430) has the molecular formula C30H32ClFN6O3S and a molecular weight of 611.14 g/mol. Its IUPAC name is tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 143915430
• Molecular Formula: C30H32ClFN6O3S
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.19
• IUPAC Name: tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(CNc2cnc3ccc(-c4cnc(Cl)c(NS(=O)c5ccc(F)cc5)c4)cc3n2)C1
• InChI: InChI=1S/C30H32ClFN6O3S/c1-30(2,3)41-29(39)38-12-4-5-19(18-38)15-34-27-17-33-24-11-6-20(13-25(24)36-27)21-14-26(28(31)35-16-21)37-42(40)23-9-7-22(32)8-10-23/h6-11,13-14,16-17,19,37H,4-5,12,15,18H2,1-3H3,(H,34,36)
• InChIKey: MBBVTUWYEBZKQO-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 143915430) is tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2cnc3ccc(-c4cnc(Cl)c(NS(=O)c5ccc(F)cc5)c4)cc3n2)C1.

What is the InChIKey of tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is MBBVTUWYEBZKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O3S/c1-30(2,3)41-29(39)38-12-4-5-19(18-38)15-34-27-17-33-24-11-6-20(13-25(24)36-27)21-14-26(28(31)35-16-21)37-42(40)23-9-7-22(32)8-10-23/h6-11,13-14,16-17,19,37H,4-5,12,15,18H2,1-3H3,(H,34,36).

What are the key properties of tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 611.14 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[7-[6-chloro-5-[(4-fluorophenyl)sulfinylamino]-3-pyridinyl]quinoxalin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 143915430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).