Tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate

C₃₄H₄₆FN₅O₃S — CID 156639377

About Tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate

Tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 156639377) has the molecular formula C₃₄H₄₆FN₅O₃S and a molecular weight of 623.84 g/mol. Its IUPAC name is tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 156639377
• Molecular Formula: C₃₄H₄₆FN₅O₃S
• Molecular Weight: 623.84 g/mol
• Exact Mass: 623.33
• IUPAC Name: tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CC(Nc2cccc(SNC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2=CCCC=C2)CC1(C)C
• InChI: InChI=1S/C34H46FN5O3S/c1-32(2,3)26-18-17-24(29(35)37-26)30(41)39-44-28-16-12-15-27(38-28)36-25(23-13-10-9-11-14-23)19-22-20-34(7,8)40(21-22)31(42)43-33(4,5)6/h10,12-18,22,25H,9,11,19-21H2,1-8H3,(H,36,38)(H,39,41)
• InChIKey: BCAASOOTUMFLSO-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.84
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate (CID 156639377) is tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC(Nc2cccc(SNC(=O)c3ccc(C(C)(C)C)nc3F)n2)C2=CCCC=C2)CC1(C)C.

What is the InChIKey of Tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate?

The InChIKey is BCAASOOTUMFLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN5O3S/c1-32(2,3)26-18-17-24(29(35)37-26)30(41)39-44-28-16-12-15-27(38-28)36-25(23-13-10-9-11-14-23)19-22-20-34(7,8)40(21-22)31(42)43-33(4,5)6/h10,12-18,22,25H,9,11,19-21H2,1-8H3,(H,36,38)(H,39,41).

What are the key properties of Tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate?

Tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 623.84 g/mol, XLogP of 7.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[2-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)amino]sulfanyl-2-pyridinyl]amino]-2-cyclohexa-1,5-dien-1-ylethyl]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156639377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156639377 — identifiers, structure, computed properties (public domain)

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